mol_id stringlengths 5 14 | A float64 0 800 | B float64 7.75 438 | C float64 4.49 283 | mu float64 0 3.83 | alpha float64 6.31 45.5 | homo float64 -0.39 -0.24 | lumo float64 -0.04 0.12 | gap float64 0.23 0.5 | r2 float64 19 355 | zpve float64 0.02 0.13 | u0 float64 -225.22 -40.48 | u298 float64 -225.22 -40.48 | h298 float64 -225.22 -40.48 | g298 float64 -225.25 -40.5 | cv float64 6 20.3 | u0_atom float64 -1,225.23 -213.09 | u298_atom float64 -1,234.07 -213.97 | h298_atom float64 -1,241.77 -215.16 | g298_atom float64 -1,139.23 -201.41 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
gdb_1 | 157.7118 | 157.70997 | 157.70699 | 0 | 13.21 | -0.3877 | 0.1171 | 0.5048 | 35.3641 | 0.044749 | -40.47893 | -40.476062 | -40.475117 | -40.498597 | 6.469 | -395.999595 | -398.64329 | -401.014647 | -372.471772 |
gdb_2 | 293.60975 | 293.54111 | 191.39397 | 1.6256 | 9.46 | -0.257 | 0.0829 | 0.3399 | 26.1563 | 0.034358 | -56.525887 | -56.523026 | -56.522082 | -56.544961 | 6.316 | -276.861363 | -278.620271 | -280.399259 | -259.338802 |
gdb_3 | 799.58812 | 437.90386 | 282.94545 | 1.8511 | 6.31 | -0.2928 | 0.0687 | 0.3615 | 19.0002 | 0.021375 | -76.404702 | -76.401867 | -76.400922 | -76.422349 | 6.002 | -213.087624 | -213.974294 | -215.159658 | -201.407171 |
gdb_4 | 0 | 35.610036 | 35.610036 | 0 | 16.28 | -0.2845 | 0.0506 | 0.3351 | 59.5248 | 0.026841 | -77.308427 | -77.305527 | -77.304583 | -77.327429 | 8.574 | -385.501997 | -387.237686 | -389.016047 | -365.800724 |
gdb_5 | 0 | 44.593883 | 44.593883 | 2.8937 | 12.99 | -0.3604 | 0.0191 | 0.3796 | 48.7476 | 0.016601 | -93.411888 | -93.40937 | -93.408425 | -93.431246 | 6.278 | -301.820534 | -302.906752 | -304.091489 | -288.720028 |
gdb_6 | 285.48839 | 38.9823 | 34.29892 | 2.1089 | 14.18 | -0.267 | -0.0406 | 0.2263 | 59.9891 | 0.026603 | -114.483613 | -114.480746 | -114.479802 | -114.505268 | 6.413 | -358.756935 | -360.512706 | -362.291066 | -340.464421 |
gdb_7 | 80.46225 | 19.90649 | 19.90633 | 0 | 23.95 | -0.3385 | 0.1041 | 0.4426 | 109.5031 | 0.074542 | -79.764152 | -79.760666 | -79.759722 | -79.787269 | 10.098 | -670.788296 | -675.710476 | -679.860821 | -626.927299 |
gdb_8 | 127.83497 | 24.85872 | 23.97872 | 1.5258 | 16.97 | -0.2653 | 0.0784 | 0.3437 | 83.794 | 0.051208 | -115.679136 | -115.675816 | -115.674872 | -115.701876 | 8.751 | -481.106758 | -484.355372 | -487.319724 | -450.124128 |
gdb_9 | 160.28041 | 8.59323 | 8.59321 | 0.7156 | 28.78 | -0.2609 | 0.0613 | 0.3222 | 177.1963 | 0.05541 | -116.609549 | -116.60555 | -116.604606 | -116.633775 | 12.482 | -670.268091 | -673.980434 | -677.537155 | -631.346845 |
gdb_10 | 159.03567 | 9.22327 | 9.22324 | 3.8266 | 24.45 | -0.3264 | 0.0376 | 0.364 | 160.7223 | 0.045286 | -132.71815 | -132.714563 | -132.713619 | -132.742149 | 10.287 | -589.812024 | -592.893721 | -595.857446 | -557.125708 |
gdb_11 | 57.22434 | 10.11122 | 9.07368 | 2.5682 | 25.11 | -0.254 | -0.0198 | 0.2342 | 166.9728 | 0.055355 | -153.787612 | -153.783728 | -153.782784 | -153.812518 | 11.219 | -645.328373 | -649.112252 | -652.668973 | -606.57781 |
gdb_12 | 73.8472 | 11.34793 | 9.83639 | 3.7286 | 21.57 | -0.2543 | 0.0302 | 0.2845 | 145.3078 | 0.045279 | -169.860788 | -169.856903 | -169.855958 | -169.885594 | 10.89 | -542.6428 | -545.536872 | -548.499969 | -510.20686 |
gdb_13 | 29.45018 | 8.37701 | 7.42076 | 0.0597 | 34.75 | -0.323 | 0.0949 | 0.4179 | 227.1361 | 0.103182 | -119.052475 | -119.047927 | -119.046983 | -119.078157 | 14.84 | -947.522902 | -954.444954 | -960.373659 | -882.773386 |
gdb_14 | 35.09545 | 9.3686 | 8.1497 | 1.4131 | 27.87 | -0.2619 | 0.0798 | 0.3417 | 193.1659 | 0.079754 | -154.972731 | -154.968412 | -154.967467 | -154.998148 | 13.546 | -761.149592 | -766.43761 | -771.179696 | -709.348724 |
gdb_15 | 39.37691 | 10.04033 | 8.90353 | 1.1502 | 28.13 | -0.2525 | 0.091 | 0.3435 | 187.1015 | 0.079534 | -154.960361 | -154.956045 | -154.9551 | -154.985747 | 12.934 | -753.387305 | -758.677206 | -763.419292 | -701.566985 |
gdb_16 | 20.15852 | 20.15302 | 12.5891 | 0.0005 | 30.82 | -0.2888 | 0.1042 | 0.393 | 155.8145 | 0.081231 | -117.824798 | -117.821426 | -117.820482 | -117.849087 | 11.041 | -804.996156 | -810.879052 | -815.621765 | -752.743481 |
gdb_17 | 25.77385 | 22.12109 | 14.18066 | 1.7675 | 24.04 | -0.2682 | 0.1042 | 0.3724 | 129.891 | 0.057289 | -153.742562 | -153.73941 | -153.738466 | -153.766642 | 9.176 | -617.059093 | -621.302308 | -624.859029 | -577.790207 |
gdb_18 | 10.12193 | 8.49011 | 4.89615 | 2.7362 | 35.53 | -0.2431 | -0.0087 | 0.2344 | 292.4367 | 0.083382 | -193.08834 | -193.082969 | -193.082024 | -193.116476 | 16.893 | -929.847229 | -935.364288 | -940.698742 | -870.625439 |
gdb_19 | 10.78886 | 9.27509 | 5.14977 | 3.6367 | 31.83 | -0.2436 | 0.0347 | 0.2783 | 267.6148 | 0.07319 | -209.159302 | -209.15402 | -209.153076 | -209.187468 | 16.561 | -825.772351 | -830.456078 | -835.198164 | -772.946761 |
gdb_20_invalid | 11.1475 | 10.36388 | 5.42091 | 3.4869 | 28.07 | -0.2495 | 0.0556 | 0.3051 | 244.2308 | 0.063824 | -225.221461 | -225.217075 | -225.216131 | -225.247724 | 15.292 | -716.173512 | -720.530307 | -724.679396 | -668.531146 |
gdb_21 | 7.75166 | 7.74847 | 4.48668 | 0.0897 | 45.46 | -0.3167 | 0.0843 | 0.401 | 355.0621 | 0.131146 | -158.342346 | -158.336603 | -158.335658 | -158.370016 | 20.273 | -1,225.228893 | -1,234.067357 | -1,241.773795 | -1,139.228784 |
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