Datasets:
kiedy
/
usefortrans

Dataset card Data Studio Files
xet
Community
2
pos
listlengths
3
29
smi
stringlengths
6
105
num
int64
3
29
id
int64
0
50k
prop
listlengths
1
6
prop_val
listlengths
1
6
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha" ]
[ 81.68000030517578 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv" ]
[ -30.887000305175775 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv" ]
[ 81.68000030517578, -30.887000305175775 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap" ]
[ 0.2890999913215637 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap" ]
[ 81.68000030517578, 0.2890999913215637 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap" ]
[ -30.887000305175775, 0.2890999913215637 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "homo" ]
[ -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "homo" ]
[ 81.68000030517578, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "homo" ]
[ -30.887000305175775, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "homo" ]
[ 81.68000030517578, -30.887000305175775, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "homo" ]
[ 0.2890999913215637, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "homo" ]
[ 81.68000030517578, 0.2890999913215637, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "homo" ]
[ -30.887000305175775, 0.2890999913215637, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "homo" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "lumo" ]
[ 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "lumo" ]
[ 81.68000030517578, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "lumo" ]
[ -30.887000305175775, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "lumo" ]
[ 81.68000030517578, -30.887000305175775, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "lumo" ]
[ 0.2890999913215637, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "lumo" ]
[ 81.68000030517578, 0.2890999913215637, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "lumo" ]
[ -30.887000305175775, 0.2890999913215637, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "lumo" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "homo", "lumo" ]
[ -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "homo", "lumo" ]
[ 81.68000030517578, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "homo", "lumo" ]
[ -30.887000305175775, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "homo", "lumo" ]
[ 81.68000030517578, -30.887000305175775, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "homo", "lumo" ]
[ 0.2890999913215637, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "homo", "lumo" ]
[ 81.68000030517578, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "homo", "lumo" ]
[ -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "homo", "lumo" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "mu" ]
[ 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "mu" ]
[ 81.68000030517578, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "mu" ]
[ -30.887000305175775, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "mu" ]
[ 81.68000030517578, -30.887000305175775, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "mu" ]
[ 0.2890999913215637, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "mu" ]
[ 81.68000030517578, 0.2890999913215637, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "mu" ]
[ -30.887000305175775, 0.2890999913215637, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "mu" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "homo", "mu" ]
[ -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "homo", "mu" ]
[ 81.68000030517578, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "homo", "mu" ]
[ -30.887000305175775, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "homo", "mu" ]
[ 81.68000030517578, -30.887000305175775, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "homo", "mu" ]
[ 0.2890999913215637, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "homo", "mu" ]
[ 81.68000030517578, 0.2890999913215637, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "homo", "mu" ]
[ -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "homo", "mu" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "lumo", "mu" ]
[ 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "lumo", "mu" ]
[ 81.68000030517578, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "lumo", "mu" ]
[ -30.887000305175775, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "lumo", "mu" ]
[ 81.68000030517578, -30.887000305175775, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "lumo", "mu" ]
[ 0.2890999913215637, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "lumo", "mu" ]
[ 81.68000030517578, 0.2890999913215637, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "lumo", "mu" ]
[ -30.887000305175775, 0.2890999913215637, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "lumo", "mu" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "homo", "lumo", "mu" ]
[ -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "homo", "lumo", "mu" ]
[ 81.68000030517578, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "homo", "lumo", "mu" ]
[ -30.887000305175775, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "homo", "lumo", "mu" ]
[ 81.68000030517578, -30.887000305175775, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "homo", "lumo", "mu" ]
[ 0.2890999913215637, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "homo", "lumo", "mu" ]
[ 81.68000030517578, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "homo", "lumo", "mu" ]
[ -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ]...
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "homo", "lumo", "mu" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha" ]
[ 86.69000244140625 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv" ]
[ -32.13299969482421 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv" ]
[ 86.69000244140625, -32.13299969482421 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "gap" ]
[ 0.32350000739097595 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "gap" ]
[ 86.69000244140625, 0.32350000739097595 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "gap" ]
[ -32.13299969482421, 0.32350000739097595 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "gap" ]
[ 86.69000244140625, -32.13299969482421, 0.32350000739097595 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "homo" ]
[ -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "homo" ]
[ 86.69000244140625, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "homo" ]
[ -32.13299969482421, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "homo" ]
[ 86.69000244140625, -32.13299969482421, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "gap", "homo" ]
[ 0.32350000739097595, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "gap", "homo" ]
[ 86.69000244140625, 0.32350000739097595, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "gap", "homo" ]
[ -32.13299969482421, 0.32350000739097595, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "gap", "homo" ]
[ 86.69000244140625, -32.13299969482421, 0.32350000739097595, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "lumo" ]
[ 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "lumo" ]
[ 86.69000244140625, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "lumo" ]
[ -32.13299969482421, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "lumo" ]
[ 86.69000244140625, -32.13299969482421, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "gap", "lumo" ]
[ 0.32350000739097595, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "gap", "lumo" ]
[ 86.69000244140625, 0.32350000739097595, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "gap", "lumo" ]
[ -32.13299969482421, 0.32350000739097595, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "gap", "lumo" ]
[ 86.69000244140625, -32.13299969482421, 0.32350000739097595, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "homo", "lumo" ]
[ -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "homo", "lumo" ]
[ 86.69000244140625, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "homo", "lumo" ]
[ -32.13299969482421, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "homo", "lumo" ]
[ 86.69000244140625, -32.13299969482421, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "gap", "homo", "lumo" ]
[ 0.32350000739097595, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "gap", "homo", "lumo" ]
[ 86.69000244140625, 0.32350000739097595, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "gap", "homo", "lumo" ]
[ -32.13299969482421, 0.32350000739097595, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "gap", "homo", "lumo" ]
[ 86.69000244140625, -32.13299969482421, 0.32350000739097595, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "mu" ]
[ 1.6154999732971191 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "mu" ]
[ 86.69000244140625, 1.6154999732971191 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "mu" ]
[ -32.13299969482421, 1.6154999732971191 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "mu" ]
[ 86.69000244140625, -32.13299969482421, 1.6154999732971191 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "gap", "mu" ]
[ 0.32350000739097595, 1.6154999732971191 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ...
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "gap", "mu" ]
[ 86.69000244140625, 0.32350000739097595, 1.6154999732971191 ]