K R Bryenton 2025-07-31

Data from:
    Supplementary Information:
    Exploring Avenues Beyond Revised DSD Functionals: I. range separation, with xDSD as a special case
    AGolokesh Santra, Minsik Cho, and Jan M.L. Martin

Useful scripts:

    mkdir temp
    awk 'f || /^Table /{f=1; print}' 00_scraped_data.txt > temp/00_scraped_data.txt2
    cd temp
    awk '/^Table /{out=$(NF)".temp"; next} {print > out}' 00_scraped_data.txt2
    for i in *.temp ; do awk -v dir="$PWD" 'NR % 2 == 1 { print "## data dir: " dir "/" $0 } NR % 2 == 0 { print "    MAD ---", $0 }' $i > ../${i%.temp}.results ; done
    cd ..
    rm -r temp

Note: We will change ω=0.## -> w##

Table S5: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for wDSD72-PBEP86-D4_w13
ACONF
0.039
ADIM6
0.373
AHB21
0.204
AL2X6
1.26
ALK8
2.093
ALKBDE10
3.153
AMINO20X4
0.117
BH76RC
0.705
BH76
0.862
BHDIV10
0.581
BHPERI
0.639
BHROT27
0.097
BSR36
0.421
BUT14DIOL
0.06
C60ISO
4.904
CARBHB12
0.259
CDIE20
0.261
CHB6
0.757
DARC
0.539
DC13
1.791
DIPCS10
5.202
FH51
0.679
G21EA
2.837
G21IP
2.275
G2RC
1.472
HAL59
0.24
HEAVY28
0.106
HEAVYSB11
1.433
ICONF
0.115
IDISP
0.879
IL16
0.264
INV24
0.762
ISO34
0.381
ISOL24
0.748
MB16-43
9.915
MCONF
0.097
NBPRC
0.288
PA26
1.29
PArel
0.358
PCONF21
0.12
PNICO23
0.072
PX13
1.374
RC21
1.622
RG18
0.082
RSE43
0.686
S22
0.103
S66
0.164
SCONF
0.076
SIE4X4
4.312
TAUT15
0.567
UPU23
0.483
W4-11
2.157
WATER27
0.373
WCPT18
0.865
YBDE18
0.809
GMTKN55
2.0833
Table S6: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for wDSD72-PBEP86-D3BJ_w13
ACONF
0.043
ADIM6
0.336
AHB21
0.234
AL2X6
0.574
ALK8
1.385
ALKBDE10
3.103
AMINO20X4
0.113
BH76RC
0.664
BH76
0.84
BHDIV10
0.646
BHPERI
0.657
BHROT27
0.113
BSR36
0.715
BUT14DIOL
0.028
C60ISO
4.503
CARBHB12
0.304
CDIE20
0.258
CHB6
1.112
DARC
0.629
DC13
1.835
DIPCS10
5.197
FH51
0.663
G21EA
2.903
G21IP
2.225
G2RC
1.488
HAL59
0.247
HEAVY28
0.08
HEAVYSB11
0.837
ICONF
0.103
IDISP
0.825
IL16
0.465
INV24
0.708
ISO34
0.376
ISOL24
0.691
MB16-43
6.691
MCONF
0.226
NBPRC
0.362
PA26
1.538
PArel
0.354
PCONF21
0.181
PNICO23
0.092
PX13
1.472
RC21
1.554
RG18
0.095
RSE43
0.658
S22
0.132
S66
0.148
SCONF
0.067
SIE4X4
4.282
TAUT15
0.54
UPU23
0.436
W4-11
2.042
WATER27
0.511
WCPT18
0.926
YBDE18
0.921
GMTKN55
2.1078
Table S7: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for wDSD69-PBEP86-D4_w16
ACONF
0.032
ADIM6
0.375
AHB21
0.223
AL2X6
1.182
ALK8
2.064
ALKBDE10
3.267
AMINO20X4
0.117
BH76RC
0.734
BH76
0.792
BHDIV10
0.563
BHPERI
0.586
BHROT27
0.11
BSR36
0.392
BUT14DIOL
0.063
C60ISO
4.069
CARBHB12
0.25
CDIE20
0.239
CHB6
0.777
DARC
0.602
DC13
1.875
DIPCS10
5.13
FH51
0.711
G21EA
2.766
G21IP
2.264
G2RC
1.584
HAL59
0.246
HEAVY28
0.112
HEAVYSB11
1.65
ICONF
0.116
IDISP
0.967
IL16
0.301
INV24
0.78
ISO34
0.39
ISOL24
0.728
MB16-43
10.641
MCONF
0.1
NBPRC
0.325
PA26
1.287
PArel
0.357
PCONF21
0.123
PNICO23
0.068
PX13
1.586
RC21
1.468
RG18
0.086
RSE43
0.604
S22
0.103
S66
0.16
SCONF
0.084
SIE4X4
4.759
TAUT15
0.594
UPU23
0.495
W4-11
2.238
WATER27
0.389
WCPT18
0.972
YBDE18
0.736
GMTKN55
2.0888
Table S8: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for wDSD69-PBEP86-D3BJ_w16
ACONF
0.035
ADIM6
0.315
AHB21
0.258
AL2X6
0.544
ALK8
1.439
ALKBDE10
3.224
AMINO20X4
0.115
BH76RC
0.697
BH76
0.771
BHDIV10
0.67
BHPERI
0.632
BHROT27
0.122
BSR36
0.662
BUT14DIOL
0.03
C60ISO
3.822
CARBHB12
0.297
CDIE20
0.232
CHB6
1.126
DARC
0.655
DC13
1.81
DIPCS10
5.28
FH51
0.693
G21EA
2.873
G21IP
2.275
G2RC
1.597
HAL59
0.249
HEAVY28
0.083
HEAVYSB11
1.031
ICONF
0.104
IDISP
0.888
IL16
0.508
INV24
0.711
ISO34
0.385
ISOL24
0.695
MB16-43
7.208
MCONF
0.23
NBPRC
0.436
PA26
1.532
PArel
0.355
PCONF21
0.187
PNICO23
0.093
PX13
1.713
RC21
1.417
RG18
0.099
RSE43
0.58
S22
0.136
S66
0.144
SCONF
0.075
SIE4X4
4.758
TAUT15
0.57
UPU23
0.444
W4-11
2.137
WATER27
0.447
WCPT18
1.059
YBDE18
0.824
GMTKN55
2.1121
Table S9: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for wDOD72-PBEP86-D4_w08
ACONF
0.033
ADIM6
0.34
AHB21
0.181
AL2X6
1.122
ALK8
1.835
ALKBDE10
2.892
AMINO20X4
0.126
BH76RC
0.903
BH76
0.981
BHDIV10
0.497
BHPERI
0.441
BHROT27
0.073
BSR36
1.03
BUT14DIOL
0.052
C60ISO
4.687
CARBHB12
0.248
CDIE20
0.247
CHB6
0.808
DARC
0.343
DC13
1.853
DIPCS10
4.32
FH51
0.738
G21EA
2.742
G21IP
2.082
G2RC
1.546
HAL59
0.254
HEAVY28
0.118
HEAVYSB11
1.049
ICONF
0.124
IDISP
0.774
IL16
0.27
INV24
0.747
ISO34
0.382
ISOL24
0.789
MB16-43
12.514
MCONF
0.073
NBPRC
0.326
PA26
1.747
PArel
0.328
PCONF21
0.12
PNICO23
0.09
PX13
0.957
RC21
1.492
RG18
0.075
RSE43
0.726
S22
0.1
S66
0.162
SCONF
0.079
SIE4X4
4.367
TAUT15
0.698
UPU23
0.503
W4-11
2.873
WATER27
0.4
WCPT18
0.664
YBDE18
0.828
GMTKN55
2.1844
Table S10: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for wDOD72-PBEP86-D3BJ_w08
ACONF
0.032
ADIM6
0.267
AHB21
0.215
AL2X6
0.411
ALK8
1.448
ALKBDE10
2.681
AMINO20X4
0.12
BH76RC
0.882
BH76
0.966
BHDIV10
0.5
BHPERI
0.442
BHROT27
0.082
BSR36
1.392
BUT14DIOL
0.033
C60ISO
4.115
CARBHB12
0.3
CDIE20
0.222
CHB6
1.204
DARC
0.422
DC13
2.004
DIPCS10
4.157
FH51
0.743
G21EA
2.736
G21IP
1.999
G2RC
1.59
HAL59
0.254
HEAVY28
0.096
HEAVYSB11
0.838
ICONF
0.098
IDISP
0.685
IL16
0.46
INV24
0.692
ISO34
0.359
ISOL24
0.732
MB16-43
8.886
MCONF
0.187
NBPRC
0.347
PA26
2.102
PArel
0.307
PCONF21
0.175
PNICO23
0.112
PX13
1.054
RC21
1.383
RG18
0.084
RSE43
0.715
S22
0.135
S66
0.138
SCONF
0.08
SIE4X4
4.399
TAUT15
0.709
UPU23
0.455
W4-11
3.238
WATER27
0.613
WCPT18
0.716
YBDE18
1.133
GMTKN55
2.2202
Table S11: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for wDOD69-PBEP86-D3BJ_w10
ACONF
0.028
ADIM6
0.234
AHB21
0.231
AL2X6
0.393
ALK8
1.536
ALKBDE10
2.917
AMINO20X4
0.121
BH76RC
0.875
BH76
0.872
BHDIV10
0.548
BHPERI
0.406
BHROT27
0.085
BSR36
1.426
BUT14DIOL
0.036
C60ISO
3.577
CARBHB12
0.313
CDIE20
0.23
CHB6
1.21
DARC
0.36
DC13
1.999
DIPCS10
4.587
FH51
0.78
G21EA
2.796
G21IP
2.128
G2RC
1.701
HAL59
0.26
HEAVY28
0.099
HEAVYSB11
0.856
ICONF
0.098
IDISP
0.661
IL16
0.504
INV24
0.668
ISO34
0.362
ISOL24
0.826
MB16-43
9.285
MCONF
0.182
NBPRC
0.395
PA26
2.091
PArel
0.317
PCONF21
0.179
PNICO23
0.128
PX13
1.253
RC21
1.225
RG18
0.084
RSE43
0.604
S22
0.134
S66
0.133
SCONF
0.088
SIE4X4
4.993
TAUT15
0.713
UPU23
0.46
W4-11
2.713
WATER27
0.621
WCPT18
0.793
YBDE18
0.791
GMTKN55
2.2043
Table S12: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for wDOD69-PBEP86-D4_w10
ACONF
0.029
ADIM6
0.322
AHB21
0.195
AL2X6
1.15
ALK8
1.855
ALKBDE10
3.028
AMINO20X4
0.123
BH76RC
0.905
BH76
0.886
BHDIV10
0.54
BHPERI
0.394
BHROT27
0.077
BSR36
1.059
BUT14DIOL
0.062
C60ISO
4.148
CARBHB12
0.263
CDIE20
0.26
CHB6
0.805
DARC
0.313
DC13
1.836
DIPCS10
4.474
FH51
0.784
G21EA
2.669
G21IP
2.127
G2RC
1.658
HAL59
0.255
HEAVY28
0.119
HEAVYSB11
1.291
ICONF
0.121
IDISP
0.78
IL16
0.292
INV24
0.734
ISO34
0.389
ISOL24
0.86
MB16-43
13.04
MCONF
0.08
NBPRC
0.336
PA26
1.692
PArel
0.339
PCONF21
0.119
PNICO23
0.089
PX13
1.224
RC21
1.313
RG18
0.076
RSE43
0.609
S22
0.1
S66
0.157
SCONF
0.086
SIE4X4
5.008
TAUT15
0.697
UPU23
0.506
W4-11
2.625
WATER27
0.442
WCPT18
0.752
YBDE18
0.73
GMTKN55
2.1752
Table S13: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for xDSD75-PBEP86-D3BJ
ACONF
0.06
ADIM6
0.366
AHB21
0.253
AL2X6
0.71
ALK8
1.027
ALKBDE10
2.751
AMINO20X4
0.114
BH76RC
0.696
BH76
0.922
BHDIV10
0.684
BHPERI
0.714
BHROT27
0.103
BSR36
0.995
BUT14DIOL
0.032
C60ISO
6.785
CARBHB12
0.332
CDIE20
0.324
CHB6
1.052
DARC
0.4
DC13
1.912
DIPCS10
4.825
FH51
0.631
G21EA
2.782
G21IP
2.106
G2RC
1.353
HAL59
0.251
HEAVY28
0.083
HEAVYSB11
0.818
ICONF
0.103
IDISP
0.614
IL16
0.425
INV24
0.666
ISO34
0.372
ISOL24
0.962
MB16-43
7.04
MCONF
0.191
NBPRC
0.217
PA26
1.505
PArel
0.349
PCONF21
0.162
PNICO23
0.098
PX13
1.201
RC21
1.697
RG18
0.085
RSE43
0.738
S22
0.133
S66
0.161
SCONF
0.05
SIE4X4
3.813
TAUT15
0.498
UPU23
0.423
W4-11
2.02
WATER27
0.696
WCPT18
0.75
YBDE18
0.951
GMTKN55
2.1452
Table S14: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for xDSD75-PBEP86-D4
ACONF
0.053
ADIM6
0.355
AHB21
0.238
AL2X6
1.41
ALK8
1.825
ALKBDE10
2.797
AMINO20X4
0.117
BH76RC
0.716
BH76
0.949
BHDIV10
0.661
BHPERI
0.724
BHROT27
0.087
BSR36
0.767
BUT14DIOL
0.058
C60ISO
7.472
CARBHB12
0.305
CDIE20
0.33
CHB6
0.716
DARC
0.372
DC13
1.846
DIPCS10
4.775
FH51
0.646
G21EA
2.702
G21IP
2.123
G2RC
1.337
HAL59
0.228
HEAVY28
0.092
HEAVYSB11
1.109
ICONF
0.114
IDISP
0.659
IL16
0.235
INV24
0.697
ISO34
0.383
ISOL24
1.024
MB16-43
10.462
MCONF
0.094
NBPRC
0.327
PA26
1.289
PArel
0.358
PCONF21
0.111
PNICO23
0.077
PX13
1.167
RC21
1.767
RG18
0.076
RSE43
0.759
S22
0.113
S66
0.17
SCONF
0.061
SIE4X4
3.847
TAUT15
0.513
UPU23
0.466
W4-11
2.066
WATER27
0.689
WCPT18
0.725
YBDE18
0.841
GMTKN55
2.1187
Table S15: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for xDOD72-PBEP86-D3BJ
ACONF
0.039
ADIM6
0.267
AHB21
0.223
AL2X6
0.456
ALK8
1.236
ALKBDE10
2.742
AMINO20X4
0.12
BH76RC
0.922
BH76
0.97
BHDIV10
0.517
BHPERI
0.396
BHROT27
0.086
BSR36
1.563
BUT14DIOL
0.036
C60ISO
5.194
CARBHB12
0.33
CDIE20
0.262
CHB6
1.171
DARC
0.307
DC13
1.951
DIPCS10
4.039
FH51
0.736
G21EA
2.685
G21IP
1.961
G2RC
1.568
HAL59
0.263
HEAVY28
0.104
HEAVYSB11
0.891
ICONF
0.097
IDISP
0.547
IL16
0.456
INV24
0.649
ISO34
0.355
ISOL24
0.937
MB16-43
9.513
MCONF
0.167
NBPRC
0.326
PA26
2.03
PArel
0.31
PCONF21
0.164
PNICO23
0.131
PX13
1.029
RC21
1.364
RG18
0.08
RSE43
0.692
S22
0.135
S66
0.143
SCONF
0.083
SIE4X4
4.394
TAUT15
0.669
UPU23
0.45
W4-11
3.035
WATER27
0.772
WCPT18
0.693
YBDE18
0.934
GMTKN55
2.2359
Table S16: MAD, MSD and RMSD as well as breakdown of total WTMAD2 by each subset for xDOD72-PBEP86-D4
ACONF
0.036
ADIM6
0.307
AHB21
0.203
AL2X6
1.267
ALK8
1.704
ALKBDE10
2.866
AMINO20X4
0.123
BH76RC
0.927
BH76
0.984
BHDIV10
0.531
BHPERI
0.377
BHROT27
0.072
BSR36
1.238
BUT14DIOL
0.058
C60ISO
6.095
CARBHB12
0.284
CDIE20
0.282
CHB6
0.771
DARC
0.319
DC13
1.913
DIPCS10
4.098
FH51
0.744
G21EA
2.631
G21IP
2.011
G2RC
1.533
HAL59
0.244
HEAVY28
0.11
HEAVYSB11
1.081
ICONF
0.118
IDISP
0.625
IL16
0.253
INV24
0.699
ISO34
0.38
ISOL24
1.006
MB16-43
13.689
MCONF
0.075
NBPRC
0.35
PA26
1.686
PArel
0.333
PCONF21
0.109
PNICO23
0.095
PX13
1
RC21
1.473
RG18
0.072
RSE43
0.704
S22
0.108
S66
0.163
SCONF
0.078
SIE4X4
4.415
TAUT15
0.665
UPU23
0.495
W4-11
2.841
WATER27
0.647
WCPT18
0.653
YBDE18
0.78
GMTKN55
2.1957
