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
|
|---|---|---|---|---|---|---|---|
4,153,372 | -3.266125 | 0.445485 | 0.924915 | -6.541617 | 0.416334 | 6.957951 | -13,146.713948 |
61,872,537 | -6.433486 | -3.268653 | 0.528786 | -7.110335 | -1.806836 | 5.303499 | -27,028.302034 |
74,395,498 | -0.341723 | 4.069748 | 0.056113 | -6.411002 | -1.374175 | 5.036827 | -25,389.377346 |
20,077,234 | 0.532777 | -0.491482 | 9.863104 | -0.590487 | 4.476273 | 5.06676 | -13,640.212267 |
12,896,101 | 3.903255 | -0.010439 | -1.633379 | -5.978341 | -0.753755 | 5.224586 | -8,294.083415 |
65,169,534 | 1.337415 | -2.364463 | -1.808662 | -4.94703 | 0.538785 | 5.485815 | -25,549.242705 |
79,985 | -0.008684 | 0.042379 | -0.032659 | -7.899465 | 2.100719 | 10.000184 | -10,730.409152 |
3,603,184 | -3.028503 | -0.343002 | 6.233856 | -6.1661 | -2.459909 | 3.706191 | -29,476.826471 |
66,264,447 | -1.314475 | -1.753509 | -0.158633 | -5.189211 | 1.346964 | 6.536175 | -11,471.099652 |
13,698,432 | 7.444045 | -5.202726 | 8.074512 | -0.410892 | 1.899355 | 2.310247 | -27,433.403515 |
58,008,630 | 1.261476 | 0.083852 | -0.542941 | -6.204196 | -1.423155 | 4.78104 | -17,594.888794 |
70,297,666 | -0.924568 | 0.557879 | -0.609109 | -5.382412 | 0.032654 | 5.415066 | -17,822.844621 |
59,065,729 | 2.936217 | 1.506469 | 1.680242 | -5.45044 | 0.81362 | 6.264061 | -19,275.068207 |
19,868,276 | 1.225934 | 0.135729 | -1.040729 | -6.435493 | 0.484363 | 6.919855 | -21,371.239111 |
68,833,967 | -0.200053 | -3.958342 | 3.12208 | -6.332089 | -0.606814 | 5.725275 | -21,869.440151 |
36,151 | -0.590538 | 0.102697 | 2.680924 | -5.570171 | -0.103403 | 5.466767 | -19,307.350913 |
13,243,973 | 0.394591 | 1.370463 | 1.459489 | -6.296715 | -0.155105 | 6.14161 | -20,411.177197 |
2,724,894 | 0.259629 | -0.126952 | -0.749923 | -5.30622 | 0.824505 | 6.130725 | -14,002.637648 |
20,568,645 | -0.215984 | -0.183911 | 0.059139 | -6.821894 | 0.416334 | 7.238228 | -16,895.843504 |
66,009,682 | 0.479039 | 0.165408 | -0.918588 | -5.548401 | 2.076229 | 7.62463 | -16,885.324754 |
68,383,227 | -0.085895 | 1.660967 | 0.485542 | -5.464046 | -1.295262 | 4.168784 | -34,779.704317 |
14,209,216 | 1.319706 | 3.174978 | -2.068655 | -6.065418 | -1.447646 | 4.617772 | -30,205.506048 |
64,260,710 | 1.455523 | 1.210465 | 3.827563 | -6.582434 | -0.74015 | 5.842284 | -22,836.005549 |
521,758 | 0.81946 | -3.02818 | 2.588049 | -6.209638 | -1.014985 | 5.194653 | -23,737.837617 |
22,625,105 | -0.018789 | -2.211884 | 0.000025 | -5.700785 | -1.295262 | 4.405523 | -17,164.651877 |
10,488,982 | 0.63406 | 1.555143 | -0.077182 | -5.567449 | -1.164647 | 4.402802 | -28,632.770619 |
68,784,789 | 0.319132 | -1.371445 | 2.250215 | -6.081745 | -0.446267 | 5.635478 | -29,179.320009 |
10,397,291 | 3.222002 | 3.997366 | -1.32015 | -5.347037 | -0.506132 | 4.840905 | -15,891.628771 |
68,823,543 | -1.386452 | 2.138812 | 1.114468 | -5.055875 | -0.451709 | 4.604166 | -26,963.083094 |
19,861,582 | -0.836483 | -1.404446 | 0.380241 | -6.680395 | 1.741529 | 8.421924 | -19,096.585361 |
68,919,235 | -5.652916 | -0.290772 | -0.783787 | -5.967457 | -3.13203 | 2.835426 | -20,791.018412 |
601,138 | 1.359592 | -0.782906 | -0.225574 | -7.175642 | -2.854474 | 4.321168 | -17,406.543413 |
18,711,425 | -0.344487 | 0.720792 | -0.239334 | -5.107577 | 1.71976 | 6.827337 | -13,676.522623 |
5,363,201 | 0.774899 | 1.051791 | -1.163823 | -6.465425 | 0.451709 | 6.917134 | -15,827.789088 |
73,045,085 | -0.255689 | -0.240488 | -0.470145 | -6.797404 | 0.307489 | 7.104893 | -18,944.195546 |
55,126,078 | 0.113831 | -2.270458 | -0.73549 | -4.987847 | -1.216349 | 3.771498 | -21,683.601825 |
55,256,045 | -4.302461 | 0.359325 | -0.048167 | -6.459983 | -0.013606 | 6.446377 | -27,000.654326 |
43,210,375 | -1.939535 | -0.042586 | 3.431132 | -6.710328 | 1.344242 | 8.05457 | -25,770.037967 |
54,798,613 | -1.098474 | 0.361509 | -0.621681 | -5.570171 | 0.179595 | 5.749766 | -19,500.379513 |
69,701,584 | -2.043393 | -0.268651 | 0.055466 | -6.389233 | -1.191859 | 5.197375 | -19,171.980306 |
68,380,265 | -0.248184 | 0.146313 | 1.471666 | -6.220523 | -1.044917 | 5.175605 | -20,918.946553 |
17,815,229 | -0.343464 | 0.237183 | -0.20706 | -5.825958 | 0.013606 | 5.839563 | -19,429.008645 |
58,574,087 | 0.409795 | -4.222223 | 1.285976 | -6.601482 | -1.975547 | 4.625935 | -28,535.423459 |
3,304,465 | 0.351543 | 0.198433 | -1.1398 | -5.727997 | -0.563276 | 5.164721 | -28,347.944289 |
61,576,385 | 2.820881 | 2.957363 | 2.2249 | -5.613709 | 1.387781 | 7.001489 | -18,299.136092 |
71,479,887 | -0.541524 | -0.275088 | 1.487764 | -6.710328 | 2.266708 | 8.977036 | -16,930.404902 |
70,639,213 | 3.314047 | -0.723604 | 1.060797 | -5.964736 | -0.440824 | 5.523911 | -14,659.844788 |
61,074,866 | -2.97946 | -5.657911 | 0.270766 | -7.417824 | -1.904797 | 5.513027 | -23,410.030492 |
43,668,356 | -5.272482 | -0.655373 | -3.656304 | -5.630036 | -0.949677 | 4.680358 | -16,193.76611 |
181,496 | -3.841646 | 1.944147 | 2.330122 | -7.137546 | 0.552391 | 7.689937 | -16,527.896446 |
4,472,161 | -0.385962 | -2.175216 | 2.419384 | -6.413723 | -1.423155 | 4.990568 | -21,760.939602 |
55,301,571 | 1.552451 | 1.469007 | 4.837087 | -7.363401 | -0.103403 | 7.259998 | -22,984.837242 |
23,378,012 | -0.502768 | -1.185513 | 0.102446 | -5.455883 | -0.059865 | 5.396018 | -14,523.134593 |
3,578,964 | -0.808698 | -1.793034 | -0.000227 | -10.642373 | -6.33481 | 4.307562 | -17,610.496943 |
18,459,520 | -1.325325 | 3.425948 | -0.069574 | -7.230065 | -0.315652 | 6.914413 | -84,721.08174 |
55,168,925 | -2.883849 | -0.832428 | -1.285932 | -5.738881 | -0.683006 | 5.055875 | -21,316.768313 |
64,991,416 | -1.245066 | -0.82273 | -1.637047 | -6.144331 | -0.563276 | 5.581055 | -20,510.34979 |
60,770,292 | 0.625491 | -0.39622 | -1.436526 | -6.084466 | 0.231297 | 6.315762 | -16,297.570067 |
14,962,244 | 3.419246 | -1.26503 | -0.617656 | -5.866775 | -0.90886 | 4.957914 | -36,767.236832 |
57,868,197 | 3.201528 | 2.85373 | 0.149319 | -6.231407 | -0.756477 | 5.474931 | -16,170.276953 |
59,286,417 | -2.926188 | -2.512735 | 4.02641 | -6.789241 | -1.063965 | 5.725275 | -26,412.427443 |
72,225,340 | 2.46717 | -3.540008 | -4.188739 | -6.293993 | -1.273493 | 5.020501 | -17,202.370173 |
10,487,872 | 0.690814 | -0.284846 | 4.904026 | -6.762029 | -0.473478 | 6.288551 | -26,157.223945 |
65,446,862 | -0.094134 | 0.773459 | -0.163668 | -5.581055 | 0.152384 | 5.733439 | -20,476.868489 |
44,229,092 | 2.071921 | -1.451357 | 3.037885 | -6.511684 | -0.546949 | 5.964736 | -24,865.989425 |
57,257,657 | 3.180309 | -0.540819 | 0.474044 | -6.772914 | -1.213628 | 5.559286 | -33,339.283957 |
74,060,047 | -0.846756 | -0.286314 | -0.647635 | -6.813731 | 0.035375 | 6.849106 | -18,908.618782 |
59,294,831 | -1.260022 | 1.887405 | 0.252283 | -5.787862 | -0.946956 | 4.840905 | -16,220.680516 |
64,598,738 | -0.382598 | 0.501058 | -0.468151 | -5.771535 | 2.07895 | 7.850485 | -15,722.510051 |
68,051,000 | 0.527356 | 2.819803 | -1.876526 | -5.268124 | -0.193201 | 5.074923 | -14,680.739732 |
63,848,768 | 0.334037 | 1.078103 | 0.108409 | -5.594661 | 2.193238 | 7.787898 | -17,921.547986 |
64,943,407 | 2.164084 | -0.133533 | 0.733369 | -5.249076 | -0.576881 | 4.672195 | -18,293.023141 |
5,423 | -2.472776 | 3.756859 | -1.413067 | -6.5008 | -1.191859 | 5.308941 | -23,156.399136 |
910,866 | 0.396748 | 0.000552 | 1.035361 | -6.794683 | 2.228612 | 9.023295 | -15,827.672796 |
25,219,904 | 2.014334 | 2.484698 | 5.560588 | -5.877659 | -0.854437 | 5.023222 | -25,390.590939 |
18,944,758 | -1.12851 | -4.7551 | -1.849911 | -6.519848 | -2.119767 | 4.400081 | -22,707.600605 |
68,220,453 | -1.769663 | 0.97698 | -1.164705 | -4.938866 | -0.465315 | 4.473552 | -20,445.172392 |
595,143 | 5.532394 | -1.515631 | 0.518931 | -5.597382 | -1.300704 | 4.296678 | -15,030.602152 |
20,539,952 | -0.716059 | -2.82752 | -0.120401 | -6.302157 | -3.317068 | 2.985089 | -9,843.538448 |
916,406 | 1.793578 | 0.93815 | -0.372346 | -6.90625 | -1.477578 | 5.428671 | -19,944.336725 |
331,257 | 0.728571 | -1.170208 | -1.444076 | -5.295336 | 0.043538 | 5.338874 | -25,696.122741 |
66,276,258 | 0.21774 | -1.068763 | -0.714719 | -6.09535 | 0.576881 | 6.672232 | -18,129.010622 |
51,072,250 | -4.769899 | 2.381982 | 0.404545 | -5.458604 | -0.296604 | 5.162 | -12,376.830617 |
52,143,329 | 0.259415 | 0.855326 | 0.951177 | -5.883101 | -0.612256 | 5.270845 | -29,405.459181 |
61,982,511 | -3.708446 | -1.376194 | -0.350555 | -5.526632 | -0.337421 | 5.189211 | -29,252.496548 |
661,291 | -3.269306 | 1.56444 | 0.877558 | -10.06277 | -4.487157 | 5.575613 | -17,107.344459 |
9,690,184 | -0.172356 | -0.003187 | -0.000421 | -6.634136 | -0.193201 | 6.440935 | -12,418.96672 |
2,167,137 | -0.61222 | -1.632319 | -0.216756 | -6.541617 | -1.779625 | 4.761992 | -28,031.808975 |
11,030,630 | -1.624064 | -1.88728 | -0.945348 | -6.925297 | -1.249003 | 5.676295 | -28,814.814443 |
221,603 | 3.212575 | 8.280054 | 4.320819 | -6.340253 | -2.587803 | 3.75245 | -24,179.902876 |
13,468,167 | -0.718326 | -1.431457 | -0.315714 | -6.849106 | 1.814999 | 8.664105 | -9,534.724166 |
70,278,131 | 0.629719 | -1.991407 | 0.942955 | -5.529353 | -0.897976 | 4.631378 | -26,625.704983 |
18,454,363 | -3.730018 | -3.114896 | 0.92071 | -7.058633 | -0.42994 | 6.628693 | -17,116.834686 |
63,386,239 | -1.009042 | 3.755211 | 1.580171 | -5.243634 | -0.076192 | 5.167442 | -19,612.249535 |
565,117 | 0.102118 | -2.666763 | -1.901841 | -6.103514 | -1.540164 | 4.563349 | -22,741.663843 |
56,829,587 | 1.511759 | -1.266625 | 0.928594 | -5.929361 | 0.410892 | 6.340253 | -19,441.199103 |
61,552,515 | -2.311163 | 2.196755 | -1.718013 | -6.38107 | -0.933351 | 5.447719 | -19,297.081286 |
23,418,560 | -1.595648 | -0.030582 | 1.569032 | -4.982405 | 0.250345 | 5.232749 | -22,855.365143 |
45,123,404 | -1.897521 | -1.689518 | -1.337897 | -6.413723 | -0.808178 | 5.605545 | -21,705.921043 |
63,048,129 | 3.915499 | -1.816125 | 0.471946 | -5.480373 | -1.515674 | 3.964699 | -16,523.938184 |
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