Search is not available for this dataset
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
|
|---|---|---|---|---|---|---|---|
43,263,521 | -0.450656 | -0.243214 | -0.314083 | -5.714391 | 0.103403 | 5.817794 | -16,787.196586 |
775,677 | -3.080805 | 1.916061 | -0.305112 | -6.125283 | -1.866701 | 4.258582 | -20,704.695823 |
66,471,064 | -2.313194 | -1.119631 | 0.04363 | -7.308978 | -0.157826 | 7.151152 | -81,789.946347 |
13,573,568 | -0.11106 | 1.219232 | 0.600238 | -5.480373 | 2.117046 | 7.597419 | -13,212.86418 |
59,913,251 | -1.147963 | -4.113241 | 0.633984 | -5.080366 | 0.185037 | 5.265403 | -27,933.419881 |
59,169,916 | -0.446265 | -3.896799 | -1.936968 | -6.321205 | -1.014985 | 5.30622 | -13,981.617242 |
62,296,807 | -1.789439 | 0.28979 | 0.202594 | -5.956572 | -0.568718 | 5.387854 | -18,735.722262 |
66,007,203 | 2.974969 | -1.124719 | -0.404917 | -5.096692 | 1.197301 | 6.293993 | -16,093.283482 |
6,442,873 | 1.103502 | -2.187835 | 0.582596 | -6.47631 | -2.160584 | 4.315726 | -14,718.436094 |
20,385,566 | -0.455344 | -2.753823 | 0.413733 | -6.122562 | -2.310247 | 3.812315 | -31,152.370619 |
66,443,255 | -2.138148 | -1.601988 | -1.600962 | -4.925261 | -0.729265 | 4.195996 | -15,956.470419 |
68,140,580 | -3.690723 | 0.081507 | 0.563363 | -5.744323 | -2.19868 | 3.545643 | -15,362.485697 |
22,055,359 | -1.632007 | -3.389923 | -0.713521 | -6.313041 | -0.816342 | 5.4967 | -19,381.550309 |
8,606 | 3.448622 | 0.054621 | 1.898885 | -7.115777 | -1.71976 | 5.396018 | -63,449.24503 |
63,064,304 | -3.136536 | 0.379632 | 1.793124 | -5.836842 | -0.419055 | 5.417787 | -20,961.730482 |
43,795,175 | -1.436804 | -0.12755 | -2.098427 | -5.050433 | -0.408171 | 4.642262 | -17,393.736441 |
62,635,981 | -2.317203 | -2.289864 | 0.669054 | -5.357922 | -1.115667 | 4.242255 | -18,195.246599 |
346,515 | -1.193722 | -2.037882 | -6.107742 | -6.468146 | -2.024527 | 4.443619 | -28,185.535924 |
58,562,008 | 0.761582 | 2.361703 | 2.624573 | -6.11984 | 0.64491 | 6.76475 | -15,286.611267 |
64,159,803 | 0.309159 | -0.72099 | -0.380535 | -5.657247 | -0.26395 | 5.393297 | -27,424.244593 |
60,690,819 | 0.877865 | -1.313748 | -0.477923 | -5.368806 | 1.986431 | 7.355237 | -16,885.508199 |
20,112,372 | -1.343166 | 5.368008 | -0.055669 | -6.206917 | -1.757855 | 4.449061 | -28,982.879266 |
43,485,085 | -0.311417 | -0.612146 | 1.292581 | -5.738881 | -0.029933 | 5.708949 | -15,281.42769 |
66,241,510 | 1.809909 | -0.607186 | -0.876611 | -6.386512 | -0.157826 | 6.228686 | -19,254.943777 |
66,040,459 | 0.172989 | 0.767594 | 0.538405 | -5.771535 | 0.234018 | 6.005553 | -17,255.740862 |
69,007,697 | -3.10857 | -1.822001 | -0.738631 | -6.258619 | -1.151042 | 5.107577 | -26,619.651552 |
582,886 | -0.301275 | -0.557319 | -1.008239 | -7.036864 | 1.665337 | 8.702201 | -22,795.940033 |
57,691,792 | 0.890135 | 1.351077 | -0.788813 | -6.582434 | -0.375517 | 6.206917 | -16,732.284344 |
16,240,049 | 0.07534 | 2.189769 | -2.028802 | -5.600103 | -1.270772 | 4.329331 | -20,755.116767 |
64,627,133 | 0.933894 | 0.58547 | 4.312072 | -5.610988 | 0.171432 | 5.782419 | -25,351.981557 |
17,982,610 | 0.356374 | -1.291311 | 5.328827 | -5.991947 | -0.136057 | 5.85589 | -31,371.853631 |
64,834,396 | 3.812243 | -0.410916 | -0.796428 | -5.834121 | 0.990494 | 6.824615 | -18,762.581998 |
53,896,345 | -0.803033 | 1.386088 | 0.817191 | -5.031385 | 0.394565 | 5.42595 | -19,269.626877 |
67,559,733 | -0.548578 | -2.225878 | 1.139504 | -5.243634 | 0.312931 | 5.556565 | -24,203.449691 |
64,767,651 | 4.137342 | -2.598798 | -0.666884 | -6.574271 | -0.152384 | 6.421887 | -13,046.007458 |
22,896,543 | -3.171501 | -0.504783 | 1.719197 | -6.421887 | -2.29392 | 4.127967 | -22,331.288043 |
589,628 | 3.028765 | 4.169682 | -0.024998 | -6.043649 | -2.136094 | 3.907555 | -13,418.2308 |
19,619,919 | -1.31851 | 2.010815 | 0.612508 | -7.951167 | -2.65311 | 5.298057 | -32,566.25775 |
21,561,974 | 1.467431 | -5.947586 | 2.898933 | -5.997389 | -3.434077 | 2.563312 | -20,055.380737 |
12,490,205 | -4.684187 | 2.428863 | 1.797819 | -7.012374 | -1.608193 | 5.404181 | -23,311.677209 |
62,027,705 | 0.487538 | -1.20889 | 0.725703 | -5.469488 | 0.378238 | 5.847727 | -21,454.590251 |
67,443,391 | -0.159646 | -5.213625 | 0.620644 | -5.942966 | -1.246281 | 4.696685 | -28,606.659114 |
65,128,080 | -2.207968 | -0.459332 | -2.951931 | -5.733439 | 0.805457 | 6.538896 | -24,915.434444 |
28,214,926 | -0.892148 | 2.317125 | 0.497333 | -6.454541 | -0.672121 | 5.782419 | -40,140.36965 |
53,702,697 | -1.725302 | -0.0697 | 3.340387 | -5.676295 | -0.541507 | 5.134788 | -20,639.488517 |
62,677,835 | -0.503617 | 0.380025 | -2.328845 | -5.937524 | 0.31021 | 6.247734 | -13,987.320136 |
63,165,083 | -0.805007 | -0.988996 | -2.517346 | -5.542959 | -0.057144 | 5.485815 | -82,661.790207 |
66,021,810 | 0.084697 | 0.413213 | -0.079997 | -6.125283 | 0.476199 | 6.601482 | -29,293.621993 |
56,923,801 | -0.594403 | -1.516359 | -0.565676 | -5.782419 | 0.375517 | 6.157936 | -17,769.885137 |
60,892,378 | -2.280843 | 0.001605 | 0.291914 | -5.942966 | -1.510232 | 4.432735 | -24,485.59143 |
61,866,031 | -0.375373 | 1.351605 | -0.253173 | -5.749766 | 1.790509 | 7.540275 | -17,459.139487 |
63,335,441 | -0.864408 | 0.460747 | -2.718432 | -5.600103 | 1.986431 | 7.586534 | -15,721.363202 |
10,657,331 | -0.080179 | 5.974508 | -0.899931 | -5.583776 | -2.440861 | 3.142915 | -29,478.952471 |
43,566,327 | 6.501794 | -2.42874 | -0.14578 | -5.71167 | -0.351027 | 5.360643 | -21,721.22988 |
11,830,197 | -1.666551 | -1.14098 | 0.628317 | -6.133446 | -0.446267 | 5.687179 | -33,847.325133 |
15,091,939 | 1.565189 | -0.428438 | 1.841357 | -6.612367 | -0.269393 | 6.342974 | -11,674.59912 |
43,199,756 | 1.192869 | 2.694877 | -1.459342 | -5.537517 | 0.925187 | 6.462704 | -23,441.751614 |
16,754,910 | 2.734979 | 2.622652 | 1.211682 | -5.921197 | -0.854437 | 5.06676 | -26,018.933794 |
61,821,455 | 0.001695 | 0.153942 | -2.026102 | -5.542959 | 2.12793 | 7.670889 | -17,288.023928 |
64,738,632 | -0.456544 | 1.284731 | 0.225318 | -6.47631 | -0.623141 | 5.853169 | -17,857.48867 |
54,544,756 | 0.048202 | 0.548808 | -0.311399 | -5.825958 | -1.706154 | 4.119804 | -25,984.093484 |
66,097,694 | 2.350906 | -0.457119 | 0.343485 | -6.313041 | -0.108846 | 6.204196 | -21,189.735761 |
74,891,221 | 4.33697 | -3.264612 | 0.056363 | -5.483094 | -0.960562 | 4.522532 | -17,169.967693 |
65,043,857 | 4.761673 | 0.458938 | 1.347869 | -6.051812 | 0.85988 | 6.911692 | -20,405.751651 |
66,447,917 | 1.110276 | -1.169307 | -1.563336 | -5.679016 | -0.506132 | 5.172884 | -17,890.342466 |
65,227,674 | -2.933947 | -0.784864 | -3.038821 | -6.590597 | 0.125172 | 6.71577 | -18,747.344952 |
28,940,454 | -5.672047 | -0.056784 | -0.107861 | -6.421887 | -0.805457 | 5.61643 | -30,929.085481 |
65,670,191 | -0.619229 | -0.966737 | -1.124118 | -5.738881 | 1.083013 | 6.821894 | -24,577.269416 |
55,178,751 | -0.084381 | -2.783953 | 2.008468 | -5.700785 | 0.767361 | 6.468146 | -19,936.91487 |
66,616,185 | 1.184042 | -0.981458 | 0.417944 | -4.966078 | -0.517016 | 4.449061 | -17,091.629629 |
14,249,347 | 3.478103 | -1.031676 | 1.472239 | -7.43415 | 0.639468 | 8.073618 | -33,603.294484 |
23,082,700 | -2.997296 | -1.503434 | -0.980854 | -5.92664 | -0.353748 | 5.572892 | -14,588.277547 |
16,228,697 | -0.612475 | -1.166709 | -0.530755 | -5.771535 | 2.062623 | 7.834158 | -11,536.363984 |
279,555 | 1.407532 | 5.508386 | -0.17583 | -6.402839 | -1.142878 | 5.259961 | -19,474.58277 |
43,311,845 | 1.376645 | 1.853282 | -0.890645 | -6.059975 | -0.165989 | 5.893986 | -20,880.636893 |
59,783,841 | 0.211477 | -0.306311 | -0.533528 | -5.532075 | 2.013642 | 7.545717 | -14,309.965684 |
73,218,109 | 8.506308 | -7.309038 | 0.430614 | -5.983784 | -0.541507 | 5.442277 | -21,120.900743 |
13,509,633 | -1.230722 | -0.396458 | 1.064899 | -6.193311 | 0.174153 | 6.367464 | -17,928.832764 |
58,084,291 | -0.622088 | -1.824798 | -2.434769 | -6.247734 | -0.448988 | 5.798746 | -18,905.760391 |
225,082 | 1.209633 | 1.04278 | -4.409878 | -7.05047 | -0.710217 | 6.340253 | -23,224.123137 |
531,221 | -0.675673 | -2.75561 | 0.183007 | -5.885823 | -0.533343 | 5.352479 | -27,567.009825 |
63,115,897 | -1.852923 | 1.035267 | 0.624478 | -5.308941 | 0.906139 | 6.21508 | -27,022.178593 |
66,615,635 | -1.550936 | -2.95774 | 3.067525 | -8.732133 | -2.568755 | 6.163379 | -14,881.690634 |
13,428,481 | -1.241036 | 0.490778 | -0.919381 | -5.80691 | -2.013642 | 3.793267 | -28,665.820216 |
62,010,890 | 1.665087 | 2.096123 | -0.057785 | -5.986505 | -0.185037 | 5.801467 | -19,750.707192 |
20,767,135 | -4.335039 | 0.615991 | 1.887413 | -6.824615 | -0.361911 | 6.462704 | -21,929.75863 |
24,726,901 | -1.950517 | -1.64589 | -1.068308 | -6.677674 | -1.40955 | 5.268124 | -20,953.504975 |
40,641,629 | -1.679492 | 0.84785 | -1.649326 | -5.646362 | -0.209528 | 5.436835 | -23,976.933279 |
15,149,852 | -0.547556 | 6.590973 | 3.023174 | -5.991947 | -2.114325 | 3.877622 | -19,683.529064 |
54,085,603 | -3.548444 | 1.274308 | 5.098504 | -7.045028 | -1.806836 | 5.238192 | -16,044.175419 |
28,902,471 | -0.165336 | -2.627935 | -0.825056 | -4.506205 | -0.761919 | 3.744287 | -18,200.479134 |
64,549,602 | -0.162054 | -2.53949 | -0.767623 | -6.122562 | 0.775524 | 6.898086 | -20,003.201397 |
66,403,246 | -2.271359 | 2.123794 | 4.069389 | -5.874938 | 0.715659 | 6.590597 | -19,335.757302 |
63,617,736 | 0.495339 | 2.53592 | 0.625718 | -5.322547 | -0.876207 | 4.44634 | -20,269.700468 |
10,910,254 | -2.866899 | -1.748082 | 0.565338 | -6.152494 | -0.078913 | 6.073581 | -16,805.018022 |
56,851,418 | -0.962871 | -0.212704 | 0.723647 | -6.293993 | -2.206843 | 4.08715 | -27,072.956697 |
14,801,688 | -0.021135 | -2.649992 | 0.804519 | -5.809631 | -1.287099 | 4.522532 | -19,236.055117 |
11,447,154 | -0.079626 | -0.592929 | 0.484728 | -6.402839 | 0.680285 | 7.083124 | -22,729.754258 |
43,775,242 | -0.109864 | -0.643885 | -0.358371 | -5.534796 | 0.269393 | 5.804188 | -18,396.865969 |
75,009,592 | -1.567007 | 1.050788 | -4.600186 | -6.02188 | -0.165989 | 5.85589 | -21,317.312928 |