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
|
|---|---|---|---|---|---|---|---|
60,774,850 | 0.336539 | -5.986354 | 1.910989 | -5.80691 | -1.083013 | 4.723896 | -16,060.375548 |
66,276,468 | 0.632832 | 2.623265 | 2.143312 | -5.708949 | -0.81362 | 4.895328 | -18,467.318468 |
28,715,726 | -4.831508 | 0.574978 | 2.886112 | -5.080366 | 0.054423 | 5.134788 | -19,936.462429 |
10,488,115 | 0.379904 | 3.558642 | -0.453271 | -6.030043 | -0.514295 | 5.515748 | -17,806.758705 |
45,103,434 | 0.758788 | 0.735113 | -2.136856 | -5.474931 | -1.858538 | 3.616393 | -16,854.140712 |
63,906,468 | 0.154964 | -0.548164 | 0.335754 | -5.774256 | 0.28572 | 6.059975 | -19,466.610683 |
62,570,844 | -1.128085 | 0.588557 | 1.139795 | -6.133446 | -0.402728 | 5.730718 | -20,587.828743 |
14,454,748 | 0.96293 | -0.090483 | -0.006201 | -5.978341 | 1.249003 | 7.227344 | -9,501.216042 |
66,441,349 | -0.105611 | 0.371932 | 2.19573 | -5.741602 | 0.634025 | 6.375628 | -18,358.967126 |
65,702,067 | -3.193538 | -0.453005 | -0.944016 | -4.704848 | -0.933351 | 3.771498 | -20,301.708037 |
56,607,549 | -3.271775 | -3.088283 | 3.92912 | -7.096729 | -1.110225 | 5.986505 | -35,184.904894 |
72,225,457 | 0.707152 | 3.032274 | -0.006488 | -5.589218 | -0.255787 | 5.333431 | -24,516.847548 |
57,322,803 | -8.232316 | 2.978302 | -0.199306 | -6.900807 | -2.038133 | 4.862675 | -14,985.319672 |
11,413,730 | 3.805982 | -0.830261 | 0.762578 | -6.008274 | -1.676221 | 4.332052 | -29,648.732442 |
19,799,401 | 0.52325 | 1.012353 | -0.529179 | -5.30622 | -0.941514 | 4.364706 | -15,846.850357 |
17,940,666 | -0.820637 | 1.5763 | 0.080575 | -5.208259 | -0.176874 | 5.031385 | -14,015.027456 |
72,215,277 | 0.416245 | 1.717163 | 1.545221 | -7.472246 | -2.571476 | 4.90077 | -32,587.107994 |
10,608,672 | -0.175552 | -2.114203 | 0.360823 | -6.089908 | 0.413613 | 6.503521 | -19,785.229754 |
63,198,054 | 0.211516 | 1.104337 | 0.958495 | -5.823236 | -0.933351 | 4.889886 | -29,326.444745 |
45,599,629 | -0.914351 | 0.788133 | 0.000393 | -6.696722 | -2.068065 | 4.628657 | -38,649.642943 |
60,562,857 | 0.583243 | -2.992725 | 0.198923 | -6.11984 | 0.261229 | 6.38107 | -21,858.256366 |
57,723,308 | 0.442025 | -1.73913 | -0.095851 | -4.835463 | 0.329258 | 5.164721 | -16,350.937928 |
61,641,812 | 1.609133 | -2.039677 | -3.097499 | -6.204196 | -0.367354 | 5.836842 | -19,936.517214 |
61,093,197 | 1.480936 | -1.706882 | -3.488595 | -5.208259 | -0.397286 | 4.810973 | -20,306.980046 |
69,708,220 | -2.158417 | 1.003422 | -4.14924 | -5.689901 | -0.424498 | 5.265403 | -20,788.746816 |
66,118,366 | -2.658832 | 2.492932 | -2.236762 | -5.964736 | 0.642189 | 6.606924 | -20,809.134472 |
64,003,290 | -1.772157 | -1.278766 | -2.509131 | -6.421887 | 1.602751 | 8.024637 | -17,332.288666 |
65,044,937 | 0.462756 | -1.405772 | 0.566617 | -5.896707 | -0.413613 | 5.483094 | -27,622.540599 |
63,585,740 | -3.669595 | -2.624284 | 1.658305 | -5.510305 | 0.508853 | 6.019158 | -20,174.410092 |
22,841,439 | -1.457969 | -1.36404 | 2.23218 | -6.849106 | -0.95512 | 5.893986 | -9,408.251483 |
10,376,686 | 2.923882 | -2.617178 | -1.795037 | -6.09535 | -1.722481 | 4.37287 | -21,356.36249 |
64,074,261 | 0.960674 | -0.268598 | -0.323206 | -5.270845 | 0.451709 | 5.722554 | -18,866.148236 |
15,930,920 | 0.10914 | -0.098717 | -0.274877 | -5.934803 | -1.262608 | 4.672195 | -21,619.098621 |
66,224,801 | 1.998326 | 0.641293 | 0.469548 | -5.793304 | -0.136057 | 5.657247 | -25,046.944456 |
50,923,038 | -4.896529 | 3.519892 | 0.702681 | -5.586497 | -0.500689 | 5.085808 | -27,662.35278 |
43,705,240 | 1.608346 | -0.537664 | -3.646076 | -5.850448 | 0.424498 | 6.274945 | -18,773.419412 |
23,260,524 | 1.015301 | -1.594355 | 0.872533 | -6.176984 | 0.800015 | 6.976999 | -18,943.337097 |
59,843,632 | 0.937213 | 1.538708 | 3.314123 | -5.551123 | 0.911581 | 6.462704 | -15,690.928351 |
11,736,263 | -2.168023 | 2.449566 | 0.373671 | -5.657247 | -1.556491 | 4.100756 | -20,282.236802 |
68,560,106 | -0.533023 | -1.711422 | 3.449408 | -6.234128 | -1.74425 | 4.489879 | -22,847.267882 |
3,689,734 | -0.928287 | -1.728225 | 6.723277 | -5.776977 | -1.619077 | 4.1579 | -27,961.122331 |
23,299,130 | -0.947954 | 2.136006 | 5.104734 | -6.944345 | -0.231297 | 6.713049 | -16,864.64314 |
12,279,384 | 3.94683 | 2.38435 | -1.46228 | -6.971557 | 0.375517 | 7.347074 | -13,688.844795 |
64,865,847 | -0.072637 | 1.016879 | 0.204222 | -5.303499 | -0.40545 | 4.898049 | -18,958.502091 |
63,219,513 | 0.437931 | 0.27849 | -1.415521 | -5.559286 | 0.593208 | 6.152494 | -17,334.158655 |
94,242 | -1.929039 | -1.521565 | -1.258877 | -6.231407 | -1.311589 | 4.919818 | -22,002.106092 |
28,064,299 | 1.360983 | 1.109395 | 2.141894 | -6.122562 | 2.035412 | 8.157973 | -12,017.317739 |
63,657,213 | 1.1455 | -0.808409 | 1.412438 | -5.300778 | -0.857159 | 4.443619 | -28,117.84817 |
12,651,072 | 0.652551 | -0.095906 | -1.46648 | -6.408281 | -2.538822 | 3.869459 | -18,164.277336 |
68,328,995 | -0.039794 | -0.169116 | 0.091215 | -6.206917 | -3.028627 | 3.17829 | -13,543.935355 |
68,134,023 | -0.085629 | -1.258296 | 0.782072 | -6.168821 | -0.617698 | 5.551123 | -17,132.440217 |
60,687,858 | 1.594535 | 2.246738 | 2.981483 | -6.337532 | -0.174153 | 6.163379 | -19,817.338943 |
65,921,975 | -0.40969 | 0.711322 | 0.390691 | -5.662689 | 2.348343 | 8.011032 | -17,519.838692 |
68,579,708 | -0.28066 | -2.721804 | 2.008168 | -6.5008 | -1.240839 | 5.259961 | -38,002.322864 |
62,935,818 | 1.410547 | 0.521666 | -0.237998 | -5.249076 | 1.942893 | 7.191969 | -17,955.51237 |
4,711,794 | -0.744271 | -0.842903 | 1.426441 | -6.323926 | 0.497968 | 6.821894 | -11,411.160851 |
4,461,135 | -0.523043 | 0.394717 | -0.032711 | -5.172884 | -0.008163 | 5.164721 | -17,289.54565 |
57,750,238 | -0.156122 | 0.108565 | 0.058084 | -4.832742 | 2.225891 | 7.058633 | -8,572.752933 |
62,038,265 | -1.016918 | 0.730469 | -1.952197 | -5.572892 | 0.941514 | 6.514406 | -17,289.572488 |
70,017,405 | 2.838683 | 0.320732 | 0.357971 | -5.624593 | -0.971446 | 4.653147 | -20,723.086986 |
59,653,074 | 0.92456 | -3.503236 | 6.283774 | -10.39747 | -8.593355 | 1.804115 | -37,470.90978 |
12,571,567 | 1.820355 | 1.536902 | -2.708898 | -6.481752 | 0.52518 | 7.006932 | -11,847.410638 |
59,350,909 | -4.205485 | 0.36734 | 1.644554 | -6.321205 | -1.915682 | 4.405523 | -27,444.292119 |
61,218,016 | -0.964241 | -3.229365 | -3.061639 | -5.899428 | 0.805457 | 6.704885 | -14,123.341101 |
20,431,030 | 2.761817 | 2.324827 | -0.273979 | -6.560665 | -2.50889 | 4.051775 | -15,030.484385 |
57,970,368 | -0.229916 | 1.042722 | -2.392001 | -5.621872 | 0.176874 | 5.798746 | -21,017.248365 |
66,200,805 | -1.355479 | -3.252797 | -0.741596 | -5.589218 | -0.253066 | 5.336153 | -17,636.949287 |
5,321,090 | -0.737842 | 3.643933 | 0.261556 | -5.934803 | -0.225854 | 5.708949 | -17,714.572454 |
72,960,820 | -1.20009 | 0.387045 | -0.049914 | -6.492636 | -0.293883 | 6.198754 | -26,188.119669 |
59,694,933 | -2.701248 | 0.837893 | 0.66702 | -5.654526 | -1.844932 | 3.809594 | -36,783.951136 |
64,505,449 | -1.22891 | -1.308017 | 1.824484 | -5.23547 | 0.165989 | 5.40146 | -20,443.878356 |
69,623,052 | -1.836561 | 5.874283 | 0.507797 | -6.111677 | -1.708875 | 4.402802 | -23,778.081627 |
20,571,086 | 2.27316 | 6.010876 | -1.130832 | -6.612367 | -2.364669 | 4.247697 | -22,205.04027 |
67,225,299 | -1.760603 | 1.558922 | -1.412457 | -5.151115 | 0.337421 | 5.488536 | -18,325.873867 |
63,364,220 | 3.137995 | 1.387322 | 1.714148 | -6.125283 | -0.321094 | 5.804188 | -32,598.954654 |
43,470,278 | -0.926981 | -0.713791 | 2.411797 | -6.07086 | -0.655794 | 5.415066 | -29,698.077527 |
25,593 | 3.042293 | 5.756154 | 3.542851 | -7.053191 | -2.217728 | 4.835463 | -20,019.184272 |
61,735,693 | -4.675575 | 0.60271 | 3.711382 | -5.352479 | -0.084355 | 5.268124 | -19,778.269007 |
64,289,484 | -2.044283 | -2.732097 | -1.22056 | -6.813731 | -1.736086 | 5.077644 | -15,961.940227 |
10,799,190 | 0.658096 | 0.188299 | 3.690762 | -6.606924 | 0.277556 | 6.88448 | -19,003.531018 |
43,187,132 | -2.52945 | 1.324267 | 3.735948 | -5.923919 | 1.055802 | 6.97972 | -15,724.105327 |
43,465,523 | 7.775075 | -6.020851 | -5.860322 | -6.606924 | -0.470757 | 6.136167 | -21,738.519512 |
70,671,065 | -1.107658 | 0.676205 | 3.706657 | -6.963393 | 0.378238 | 7.341632 | -16,772.075221 |
23,203,062 | -2.907152 | 0.325333 | -0.464454 | -5.564728 | -2.674879 | 2.889849 | -13,550.838959 |
22,293,698 | -2.80581 | 3.161721 | 2.08094 | -5.327989 | -0.206807 | 5.121183 | -22,262.703959 |
62,506,953 | -1.962396 | -1.823563 | -6.123068 | -5.681737 | -2.013642 | 3.668095 | -19,175.913922 |
728,206 | 3.542693 | -3.487326 | 2.625402 | -6.212359 | -0.628583 | 5.583776 | -29,108.341652 |
70,990,765 | 1.030162 | -3.909808 | -1.262784 | -5.578334 | 0.068028 | 5.646362 | -19,434.884826 |
19,834,326 | -2.992866 | 1.976251 | -2.669793 | -7.047749 | -1.183695 | 5.864053 | -17,715.276907 |
29,001,689 | 0.378076 | -3.084767 | -2.493135 | -6.870875 | -1.336079 | 5.534796 | -17,295.074422 |
23,262,165 | -1.61992 | 2.222729 | 2.606405 | -6.819173 | -1.09934 | 5.719833 | -37,904.062048 |
902,843 | -0.483564 | 1.301148 | 1.824261 | -5.774256 | -0.07075 | 5.703506 | -20,952.931801 |
5,381,639 | -0.667822 | -4.606101 | 1.094521 | -5.453162 | -0.797294 | 4.655868 | -16,464.309516 |
71,065,287 | -0.401536 | 0.145097 | -1.106413 | -6.824615 | -0.655794 | 6.168821 | -17,360.854491 |
222,194 | 0.215913 | 1.032791 | -2.028635 | -7.36068 | 0.195922 | 7.556602 | -18,760.354144 |
22,639,628 | 1.765158 | -0.503892 | -0.282217 | -4.873559 | -0.435382 | 4.438177 | -12,474.529439 |
728,912 | -7.581804 | -2.054507 | 0.590368 | -5.317105 | -1.208185 | 4.108919 | -16,628.642128 |
68,955,603 | -4.076773 | -1.103525 | 0.011797 | -6.590597 | -2.312968 | 4.27763 | -12,818.738194 |
64,490,319 | -0.04371 | 1.623036 | -0.356136 | -5.790583 | -0.465315 | 5.325268 | -16,786.566019 |
66,099,174 | 1.082512 | 1.679716 | -0.050087 | -6.079023 | 0.250345 | 6.329368 | -20,445.179243 |