cid
int64 0
75.3M
| dipole x
float64 -26.56
36.9
| dipole y
float64 -30.02
34.3
| dipole z
float64 -38.84
24.5
| homo
float64 -151.89
21.1
| lumo
float64 -100.38
42.4
| homolumogap
float64 0.31
116
| scf energy
float64 -426,453.67
-31.99
|
|---|---|---|---|---|---|---|---|
5,272 | -3.706732 | -0.102552 | 3.865129 | -5.676295 | 0.193201 | 5.869496 | -30,845.927966 |
18,714,177 | 0.443936 | 3.698425 | 0.960538 | -6.092629 | -1.461251 | 4.631378 | -16,722.552314 |
47,003,052 | 2.206531 | 0.786107 | -2.031899 | -5.431392 | -0.642189 | 4.789204 | -25,978.391439 |
3,025,754 | -2.854497 | -1.279804 | -2.451879 | -6.136167 | -1.899355 | 4.236813 | -19,609.161893 |
59,062,018 | 0.194105 | -1.887341 | -4.684226 | -6.797404 | -1.814999 | 4.982405 | -19,281.228034 |
10,488,638 | -6.579604 | -2.658062 | 0.06681 | -6.928019 | -1.945614 | 4.982405 | -20,767.525868 |
25,904,396 | 3.350692 | -4.346656 | 0.053752 | -6.136167 | -0.348306 | 5.787862 | -27,470.619447 |
62,326,595 | -0.744113 | 0.086942 | 2.897264 | -6.049091 | 0.647631 | 6.696722 | -18,746.074712 |
62,928,951 | 0.296829 | -3.990469 | -4.73721 | -5.986505 | -0.81362 | 5.172884 | -21,351.164605 |
15,324,210 | -1.040704 | -2.625339 | 1.454601 | -6.947067 | -0.865322 | 6.081745 | -11,548.461617 |
65,003,134 | 3.261526 | -2.483534 | -2.17165 | -7.181085 | -2.146978 | 5.034106 | -39,107.862697 |
61,295,997 | -2.761894 | -1.084382 | -4.968186 | -5.428671 | -1.036754 | 4.391918 | -19,838.545864 |
19,627,330 | 0.389416 | -0.065311 | -0.317858 | -5.570171 | 0.225854 | 5.796025 | -15,187.462272 |
57,263,052 | 0.279773 | 2.374288 | -1.253876 | -6.745702 | -0.582324 | 6.163379 | -13,813.662957 |
2,762,263 | 0.579038 | 0.749375 | 2.29501 | -6.870875 | -1.063965 | 5.80691 | -23,196.925052 |
28,890,428 | 2.820888 | 0.184265 | 3.122675 | -5.393297 | 0.130615 | 5.523911 | -14,554.382136 |
20,698,417 | -0.552056 | 0.002492 | 0.086461 | -5.61643 | 2.353785 | 7.970215 | -10,532.544073 |
10,329,873 | 0.247014 | -0.744113 | -1.37915 | -5.126625 | 0.293883 | 5.420508 | -14,244.664651 |
548,231 | 0.739865 | -0.16788 | -1.619568 | -6.911692 | 1.629962 | 8.541654 | -12,558.240165 |
73,228,156 | 1.56468 | -0.771123 | 5.244794 | -6.982441 | -1.189138 | 5.793304 | -20,814.627033 |
43,654,526 | 0.540086 | 3.680041 | 1.198547 | -7.077681 | 0.614977 | 7.692659 | -35,390.954349 |
68,380 | 0.750027 | -0.463706 | 0.568572 | -4.879001 | -0.938793 | 3.940209 | -18,161.940603 |
62,998,611 | -1.948645 | -0.937863 | 2.745974 | -6.024601 | -0.691169 | 5.333431 | -18,664.347929 |
12,081,911 | -1.046706 | 0.067673 | 0.115237 | -3.844969 | 1.632683 | 5.477652 | -14,745.860356 |
66,916,509 | 0.006101 | 1.014044 | -0.116067 | -5.885823 | -0.356469 | 5.529353 | -17,163.770246 |
59,520,497 | -1.34279 | -1.638089 | -0.923767 | -5.142952 | -0.117009 | 5.025943 | -29,576.616189 |
11,469,359 | -0.013687 | -3.799914 | -1.683019 | -7.322584 | -0.677563 | 6.64502 | -16,713.348385 |
57,338,218 | -1.288461 | 1.311888 | -0.342127 | -5.562007 | 0.092519 | 5.654526 | -19,854.789899 |
59,034,385 | 4.107708 | 1.61104 | 0.077566 | -5.997389 | -1.640847 | 4.356543 | -20,777.09622 |
46,785,587 | 0.688531 | -0.210267 | -0.04416 | -5.948409 | -0.364633 | 5.583776 | -25,952.026405 |
75,088,830 | -0.107587 | -0.839813 | -0.541656 | -5.978341 | 1.485742 | 7.464083 | -13,387.210189 |
20,158,704 | 1.571731 | -4.054032 | -2.295188 | -6.103514 | -0.220412 | 5.883101 | -14,086.01189 |
61,869,968 | 0.014807 | 1.150279 | 2.464763 | -6.688558 | -0.419055 | 6.269503 | -18,233.603051 |
71,695,452 | 1.98597 | 3.33048 | 0.506893 | -6.353858 | -1.442203 | 4.911655 | -15,156.020959 |
18,506,322 | 1.884884 | -1.074351 | 0.101299 | -6.506242 | 0.443546 | 6.949788 | -9,331.050996 |
61,907,659 | 0.720823 | 1.888486 | -2.140684 | -5.708949 | 0.666679 | 6.375628 | -14,112.234807 |
23,031,036 | 1.161244 | 1.37058 | -0.896179 | -6.723933 | 0.402728 | 7.126662 | -13,687.324337 |
69,948,752 | 2.291277 | 1.793617 | -1.911962 | -5.92664 | -0.087076 | 5.839563 | -25,450.362318 |
65,815,250 | 0.366209 | -0.920458 | -1.402582 | -5.915755 | -0.220412 | 5.695343 | -27,694.714012 |
74,374,537 | -0.374997 | 0.964073 | 0.961587 | -6.639578 | 0.076192 | 6.71577 | -31,066.483874 |
71,414,440 | -0.55849 | 0.029067 | 0.408291 | -5.610988 | 0.76464 | 6.375628 | -13,550.658485 |
61,571,777 | 0.853398 | 0.072045 | -0.010893 | -5.428671 | 1.869422 | 7.298093 | -19,445.174937 |
64,099,870 | 0.087242 | -4.178765 | -0.298704 | -6.413723 | 0.568718 | 6.982441 | -20,809.253065 |
73,819,458 | -2.11889 | 0.200366 | -4.956179 | -6.255897 | -0.873485 | 5.382412 | -19,004.128507 |
71,367,840 | -1.290484 | -0.746159 | 0.436648 | -6.440935 | 0.590487 | 7.031422 | -10,604.044252 |
68,391,224 | 0.375075 | 1.198701 | -1.774715 | -5.485815 | -0.220412 | 5.265403 | -15,215.643069 |
62,924,645 | -7.255196 | 2.549035 | 4.048459 | -6.253176 | -1.254445 | 4.998731 | -18,167.833912 |
11,401,271 | -0.093449 | -0.202831 | -0.433559 | -6.223244 | -0.364633 | 5.858611 | -16,877.245992 |
55,051,792 | -0.580584 | 2.357162 | 0.614638 | -5.488536 | -1.006821 | 4.481715 | -22,041.489019 |
63,887,104 | 2.772817 | 2.886299 | 3.201864 | -5.61643 | -0.609535 | 5.006895 | -29,003.20848 |
58,186,477 | -1.550949 | 1.035292 | 3.127822 | -6.266782 | -0.832668 | 5.434114 | -17,706.355484 |
26,496 | -0.652202 | 0.570387 | -1.587931 | -5.630036 | 1.439482 | 7.069518 | -13,512.76626 |
24,697,543 | -4.539748 | -2.34261 | -3.177311 | -6.198754 | -2.451746 | 3.747008 | -27,434.90882 |
68,341,485 | 1.590351 | -0.116493 | 3.235133 | -5.692622 | -0.038096 | 5.654526 | -17,328.184438 |
17,027,779 | 1.261749 | 5.492855 | -0.632284 | -5.73616 | -0.084355 | 5.651805 | -18,769.086904 |
69,384,649 | 0.649945 | -2.985683 | -0.290311 | -4.898049 | 0.827226 | 5.725275 | -16,251.902691 |
71,147,790 | -0.957652 | 1.105856 | 3.774953 | -6.585155 | -0.326537 | 6.258619 | -20,591.622712 |
21,313,014 | -1.296632 | 1.705414 | -1.930584 | -6.533454 | -1.077571 | 5.455883 | -19,176.652176 |
54,931,363 | -2.699373 | 4.141741 | -2.078682 | -6.010995 | -0.982331 | 5.028664 | -20,815.522932 |
64,256,679 | -1.073461 | 1.103137 | 1.904804 | -5.59194 | -0.296604 | 5.295336 | -19,533.258793 |
71,444,330 | -0.998369 | 5.32305 | -1.749041 | -6.242292 | -1.638125 | 4.604166 | -26,295.959945 |
17,925,317 | 5.025261 | -2.190616 | -1.756143 | -6.174263 | -0.778246 | 5.396018 | -19,252.07182 |
43,146,984 | -0.962114 | 0.650594 | -2.410576 | -4.75655 | 0.636746 | 5.393297 | -20,476.936205 |
69,933,657 | 1.522716 | 0.619132 | 4.421216 | -5.981062 | -1.102061 | 4.879001 | -20,919.848707 |
10,846,566 | -2.566394 | 0.128128 | 2.097686 | -5.662689 | -2.239497 | 3.423192 | -20,615.810663 |
64,465,376 | -0.801379 | -0.493952 | 1.257938 | -7.053191 | -2.356506 | 4.696685 | -18,273.072971 |
44,223,991 | -0.022429 | 0.240433 | -0.92075 | 2.12793 | 7.809668 | 5.681737 | -6,246.644323 |
61,412,765 | -0.549216 | 0.740319 | -0.452139 | -5.774256 | 2.163305 | 7.937561 | -12,143.05673 |
19,428,652 | 3.134913 | -1.444585 | 3.385923 | -6.411002 | -1.153763 | 5.25724 | -20,950.452225 |
487,535 | 0.452215 | -0.886147 | 2.525225 | -6.661347 | 1.755134 | 8.416481 | -18,944.236086 |
14,909,954 | 1.281963 | -0.607723 | -1.332318 | -8.204233 | 2.22317 | 10.427403 | -15,061.419145 |
567,097 | -2.342753 | 0.288156 | 2.9998 | -7.74436 | -1.953777 | 5.790583 | -84,563.38494 |
43,112,017 | 0.951807 | -0.544662 | 0.64042 | -5.643641 | -0.11973 | 5.523911 | -22,559.15636 |
22,850,635 | 0.994596 | -1.681708 | -2.501942 | -5.428671 | 0.906139 | 6.33481 | -17,196.243177 |
14,922,565 | -2.434742 | -1.828066 | 1.812275 | -5.635478 | -0.563276 | 5.072202 | -32,237.384887 |
70,487,267 | -2.134802 | -1.961711 | -0.235374 | -6.568828 | -0.427219 | 6.14161 | -28,452.327438 |
43,371,286 | 1.410849 | 0.194527 | -0.285287 | -5.221865 | 0.152384 | 5.374249 | -17,824.247132 |
67,092,065 | -1.287226 | -0.005488 | -2.093832 | -5.649084 | -1.159205 | 4.489879 | -7,855.709211 |
63,631,430 | 0.908054 | 2.587637 | 2.116462 | -4.952472 | 0.228576 | 5.181048 | -19,467.315332 |
43,429,116 | -1.851892 | -3.638674 | -0.931299 | -6.386512 | -1.540164 | 4.846348 | -21,468.334949 |
62,657,544 | 3.483528 | 0.079475 | 1.128267 | -5.374249 | -0.546949 | 4.8273 | -19,362.934899 |
63,554,252 | 1.57475 | 1.65789 | -0.104588 | -5.194653 | -0.019048 | 5.175605 | -15,684.884039 |
52,493,317 | -3.697043 | 3.122321 | -0.156405 | -1.844932 | 3.104819 | 4.949751 | -21,053.654081 |
9,815,521 | -1.490278 | 3.351377 | 1.358736 | -5.319826 | -0.084355 | 5.23547 | -17,129.939925 |
69,843,916 | -0.632175 | -2.764718 | 1.847352 | -5.099414 | -0.767361 | 4.332052 | -17,054.255893 |
5,246,661 | 0.921978 | 0.970147 | -0.328092 | -6.432771 | 1.45853 | 7.891302 | -12,050.760582 |
16,640,585 | 0.463192 | -1.377053 | 0.866839 | -6.789241 | -1.684385 | 5.104856 | -12,448.661824 |
71,436,731 | -0.847216 | 1.303002 | 0.163935 | -6.492636 | -1.629962 | 4.862675 | -93,437.040033 |
67,169,973 | 0.859139 | 2.230755 | 1.313926 | -6.634136 | -1.461251 | 5.172884 | -25,098.877554 |
43,134,640 | 0.393495 | -0.463808 | -1.267421 | -4.838184 | 0.345585 | 5.183769 | -19,374.547959 |
62,955,810 | -1.662297 | 1.732766 | -1.914042 | -5.725275 | 0.933351 | 6.658626 | -15,150.266026 |
73,793,552 | -1.853078 | 0.284232 | -1.078131 | -6.225965 | -0.168711 | 6.057254 | -26,902.823367 |
22,690,064 | 3.28956 | -0.172939 | -1.300483 | -5.52119 | -0.473478 | 5.047712 | -20,183.536591 |
64,114,609 | 1.525055 | 3.651356 | -0.05233 | -6.043649 | -1.200022 | 4.843627 | -16,263.713004 |
635,182 | -0.224609 | 1.177163 | -0.998438 | -5.483094 | 0.07075 | 5.553844 | -18,200.348247 |
57,271,752 | 8.570459 | 4.326129 | -13.051801 | 0.078913 | 2.171469 | 2.092556 | -27,557.928411 |
57,674,121 | 2.043925 | 0.727046 | -1.499689 | -6.489915 | -0.364633 | 6.125283 | -15,781.88648 |
7,084,572 | -1.387656 | -0.680288 | 2.128812 | -5.913034 | 1.398665 | 7.311699 | -19,174.701235 |
250,199 | -1.882687 | -3.816446 | -0.786129 | -5.526632 | -0.710217 | 4.816415 | -21,179.072528 |
44,717,478 | -2.118736 | 2.969976 | -0.785802 | -7.142989 | -1.62452 | 5.518469 | -18,399.318102 |