Dataset Viewer
mol_id
string | A
float64 | B
float64 | C
float64 | mu
float64 | alpha
float64 | homo
float64 | lumo
float64 | gap
float64 | r2
float64 | zpve
float64 | u0
float64 | u298
float64 | h298
float64 | g298
float64 | cv
float64 | u0_atom
float64 | u298_atom
float64 | h298_atom
float64 | g298_atom
float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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
| 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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