K R Bryenton 2025-07-31

Data from:
    Supplementary Information:
    Correction To:
    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=$2".temp"; next} {print > out}' 00_scraped_data.txt2
    for i in *.temp ; do cat $i | awk -v dir="$(pwd)" '{printf "## data dir: %s/%s \n    MAD --- %s \n", dir , $1, $2}' > ../${i%.temp}.results ; done
    cd ..
    rm -r temp

Table xDSD75-PBEP86-D4
ACONF 0.052
ADIM6 0.356
AHB21 0.238
AL2X6 1.407
ALK8 1.825
ALKBDE10 2.79
AMINO20X4 0.117
BH76RC 0.72
BH76 0.951
BHDIV10 0.656
BHPERI 0.708
BHROT27 0.087
BSR36 0.776
BUT14DIOL 0.058
C60ISO 7.44
CARBHB12 0.304
CDIE20 0.328
CHB6 0.717
DARC 0.37
DC13 1.841
DIPCS10 4.753
FH51 0.647
G21EA 2.699
G21IP 2.116
G2RC 1.338
HAL59 0.228
HEAVY28 0.092
HEAVYSB11 1.105
ICONF 0.114
IDISP 0.66
IL16 0.235
INV24 0.697
ISO34 0.382
ISOL24 1.02
MB16-43 10.515
MCONF 0.094
NBPRC 0.328
PA26 1.298
PAREL 0.357
PCONF21 0.111
PNICO23 0.078
PX13 1.158
RC21 1.764
RG18 0.076
RSE43 0.76
S22 0.112
S66 0.17
SCONF 0.061
SIE4X4 3.844
TAUT15 0.516
UPU23 0.467
W4-11 2.07
WATER27 0.687
WCPT18 0.721
YBDE18 0.843
GMTKN55 2.1187
Table xDOD72-PBEP86-D4
ACONF 0.036
ADIM6 0.307
AHB21 0.204
AL2X6 1.266
ALK8 1.703
ALKBDE10 2.875
AMINO20X4 0.123
BH76RC 0.928
BH76 0.984
BHDIV10 0.531
BHPERI 0.379
BHROT27 0.073
BSR36 1.241
BUT14DIOL 0.058
C60ISO 6.073
CARBHB12 0.285
CDIE20 0.282
CHB6 0.772
DARC 0.317
DC13 1.902
DIPCS10 4.101
FH51 0.743
G21EA 2.635
G21IP 2.012
G2RC 1.533
HAL59 0.244
HEAVY28 0.11
HEAVYSB11 1.087
ICONF 0.118
IDISP 0.626
IL16 0.254
INV24 0.7
ISO34 0.38
ISOL24 1.004
MB16-43 13.708
MCONF 0.075
NBPRC 0.35
PA26 1.688
PAREL 0.333
PCONF21 0.109
PNICO23 0.095
PX13 0.996
RC21 1.471
RG18 0.072
RSE43 0.703
S22 0.108
S66 0.163
SCONF 0.078
SIE4X4 4.409
TAUT15 0.664
UPU23 0.495
W4-11 2.836
WATER27 0.649
WCPT18 0.653
YBDE18 0.775
GMTKN55 2.1957
