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Comparison of experiment and theory for rHS

18 10 23 14 56
Species with coordinate rHS
Species Name
CH3SSH Hydrogen methyl disulfide
HSSSH trisulfane
NH2SH Thiohydroxylamine
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 4 0.301
PM3 4 0.274
PM6 4 0.350
composite G2 4 0.359
G3 4 0.359
G3B3 4 0.371
G4 4 0.365
CBS-Q 4 0.359

rms differences (calculated - experiment) in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 4 0.362 4 0.455 4 0.356 4 0.436 4 0.359 4 0.359 4 0.360 4 0.364 4 0.365 4 0.356 2 0.014 4 0.366 4 0.368 4 0.358 1 0.009 4 0.368 4 0.358 1 0.009 1 0.718 3 0.408 2 0.500 1 0.009 1 0.003 3 0.413
density functional LSDA 2 0.533   2 0.504 2 0.624 2 0.514 2 0.515 2 0.515 2 0.518 2 0.519 2 0.498   2 0.518 2 0.519 2 0.503   2 0.519 2 0.503   1 0.709 3 0.402 2 0.492 1 0.023    
BLYP 4 0.399 4 0.488 4 0.388 3 0.547 4 0.380 4 0.395 4 0.396 4 0.401 4 0.401 4 0.383 2 0.019 4 0.399 4 0.398 4 0.386   2 0.034 3 0.021   1 0.769 3 0.437 2 0.535 1 0.022 1 0.036 1 0.024
B1B95 4 0.375 2 0.011 4 0.357 4 0.440 4 0.362 4 0.362 4 0.362 4 0.365 4 0.366 4 0.354 1 0.001 4 0.365 4 0.366 4 0.356   4 0.366 4 0.356   1 0.712 3 0.404 2 0.495 1 0.005 1 0.018 1 0.007
B3LYP 4 0.386 4 0.471 4 0.372 4 0.456 4 0.378 4 0.378 4 0.379 4 0.383 4 0.383 4 0.368 2 0.007 4 0.382 4 0.383 4 0.371 1 0.010 4 0.383 4 0.371 1 0.010 1 0.741 3 0.421 2 0.515 1 0.010 1 0.024 1 0.012
B3LYPultrafine   3 0.044     4 0.378 3 0.014 3 0.013 3 0.017   2 0.012 2 0.007 3 0.015 3 0.024 3 0.009   3 0.021 4 0.367     1 0.009   1 0.010 1 0.024 1 0.012
B3PW91 4 0.380 4 0.461 4 0.362 4 0.447 4 0.368 4 0.368 4 0.368 4 0.372 4 0.373 4 0.359 2 0.007 4 0.372 4 0.373 4 0.361   2 0.020 2 0.010   1 0.722 3 0.410 2 0.503 1 0.010 1 0.023 1 0.012
mPW1PW91 4 0.377 4 0.458 4 0.359 4 0.442 4 0.364 4 0.364 4 0.365 4 0.368 4 0.369 4 0.356 2 0.005 4 0.368 4 0.369 4 0.359   4 0.369 4 0.359   1 0.717 3 0.407 2 0.498 1 0.008 1 0.020 1 0.010
M06-2X 4 0.372 4 0.454 4 0.360 4 0.440 4 0.365 4 0.365 4 0.366 4 0.369 4 0.369 4 0.357 4 0.354 4 0.369 3 0.427 4 0.359   4 0.369 4 0.359     3 0.408 2 0.500 1 0.003 1 0.016 1 0.005
PBEPBE 4 0.388 4 0.473 4 0.372 4 0.458 4 0.378 4 0.378 4 0.379 4 0.383 4 0.383 4 0.367 2 0.020 4 0.381 4 0.382 4 0.369   4 0.381 4 0.370   1 0.736 3 0.419 2 0.513 1 0.023 1 0.035 1 0.025
PBEPBEultrafine   3 0.060     3 0.028 3 0.026 3 0.025 3 0.031   2 0.024 2 0.020 3 0.027 3 0.035 3 0.022   3 0.032 3 0.021     1 0.022   1 0.023 1 0.035 1 0.025
PBE1PBE 3 0.020 2 0.014 3 0.012 3 0.036 3 0.011 3 0.011 3 0.009 3 0.014 3 0.011 3 0.008 2 0.006 3 0.013 3 0.020 3 0.009   3 0.018 3 0.008     3 0.406 2 0.497 1 0.010 1 0.022 1 0.011
HSEh1PBE 4 0.376 4 0.458 4 0.359 4 0.443 4 0.364 4 0.364 4 0.364 4 0.368 4 0.369 4 0.356 2 0.007 4 0.368 4 0.369 4 0.358   4 0.369 4 0.359     3 0.407 2 0.498 1 0.010 1 0.022 1 0.011
TPSSh 2 0.026 3 0.042 3 0.015 3 0.036 4 0.367 3 0.011 4 0.368 3 0.016 2 0.013 3 0.417 2 0.007 3 0.014 3 0.022 4 0.363 1 0.010 3 0.020 3 0.009 1 0.010   1 0.009   1 0.010 1 0.023 1 0.012
wB97X-D 2 0.020 2 0.027 4 0.360 2 0.032 4 0.364 2 0.007 4 0.364 2 0.011 4 0.366 2 0.005 2 0.003 4 0.366 4 0.364 4 0.360   2 0.016 4 0.360     1 0.004   1 0.005 1 0.018 1 0.007
B97D3 2 0.037 4 0.479 2 0.027 2 0.044 4 0.380 2 0.020 4 0.381 2 0.025 4 0.386 2 0.016 4 0.365 4 0.384 2 0.030 4 0.372   2 0.026 4 0.372     1 0.014   1 0.015 1 0.028 3 0.429
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 4 0.377 4 0.484 4 0.357 4 0.468 4 0.362 4 0.362 4 0.363 4 0.364 4 0.367 4 0.357 2 0.005 4 0.369 4 0.373 4 0.359 1 0.001 4 0.376 4 0.359 1 0.001 1 0.724 3 0.409 2 0.501 1 0.000 1 0.016 1 0.003
MP2=FULL 4 0.377 4 0.484 4 0.356 3 0.540 4 0.362 4 0.362 4 0.362 4 0.366 4 0.367 4 0.353 2 0.006 4 0.368 4 0.372 4 0.356 1 0.001 4 0.376 4 0.361 1 0.001 1 0.722 3 0.404 2 0.493 1 0.002 1 0.014 1 0.001
MP3         4 0.367   4 0.364       2 0.004 3 0.003 3 0.011 3 0.003           1 0.001   1 0.000 1 0.017 1 0.003
MP3=FULL   2 0.042 2 0.006 2 0.046 4 0.364 2 0.007 4 0.364 2 0.009 2 0.004 2 0.004 2 0.005 3 0.002 3 0.010 3 0.006   2 0.012 2 0.006     1 0.004   1 0.002 1 0.015 1 0.001
MP4   3 0.569     3 0.427       3 0.434   1 0.006 2 0.005 2 0.016 3 0.424   2 0.019 2 0.006   1 0.741 1 0.004   1 0.004 1 0.021 1 0.008
MP4=FULL   2 0.043     2 0.011       2 0.002   1 0.005   2 0.014 2 0.003   2 0.017 2 0.003     1 0.000   1 0.002 1 0.019 1 0.004
B2PLYP 3 0.018 3 0.038 3 0.008 3 0.036 3 0.008 3 0.005 3 0.004 3 0.010 3 0.005 3 0.005 2 0.003 3 0.008 3 0.017 3 0.004   3 0.016 4 0.366     2 0.003 1 0.001 1 0.005 1 0.019 1 0.007
B2PLYP=FULL 3 0.018 3 0.038 3 0.008 3 0.036 3 0.008 3 0.004 3 0.004 3 0.011 3 0.005 3 0.004 2 0.003 3 0.008 3 0.016 3 0.004   3 0.015 3 0.004     1 0.003   1 0.004 1 0.019 1 0.006
B2PLYP=FULLultrafine 2 0.019 2 0.040 2 0.010 2 0.035 4 0.371 2 0.005 2 0.005 2 0.012 2 0.006 2 0.005 2 0.003 2 0.009 4 0.377 4 0.365   2 0.016 4 0.365     1 0.003   1 0.004 1 0.019 1 0.006
Configuration interaction CID   4 0.478 4 0.357 4 0.462 4 0.362     4 0.366     2 0.010   2 0.007 2 0.008           1 0.008   1 0.008 1 0.009 1 0.005
CISD   4 0.480 4 0.358 4 0.463 4 0.362     4 0.367     2 0.009   2 0.008 2 0.008           1 0.008   1 0.007 1 0.009 1 0.004
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   4 0.495 4 0.363 4 0.479 4 0.368 4 0.368 4 0.369 4 0.373 4 0.373 4 0.363 2 0.003 4 0.375 4 0.380 4 0.365   4 0.382 4 0.365   1 0.738 3 0.415 2 0.509 1 0.002 1 0.019 1 0.005
QCISD(T)         3 0.429     1 0.018     1 0.006 3 0.437 3 0.442 3 0.425   3 0.446 3 0.425   1 0.744 3 0.419 2 0.513 1 0.005 1 0.022 1 0.008
QCISD(T)=FULL         2 0.013   2 0.002       1 0.005   2 0.016 2 0.003   2 0.018 2 0.003     1 0.001   1 0.003 1 0.020  
Coupled Cluster CCD   4 0.491 4 0.361 4 0.475 4 0.367 4 0.367 4 0.368 4 0.371 4 0.372 4 0.362 2 0.004 4 0.374 4 0.378 4 0.364   4 0.381 4 0.364   1 0.735 3 0.414 2 0.507 1 0.001 1 0.018 1 0.004
CCSD         4 0.368 2 0.004 2 0.004 2 0.013 2 0.002 3 0.003 2 0.004 3 0.004 4 0.380 4 0.365   3 0.015 3 0.003   1 0.737 3 0.415 2 0.508 1 0.002 1 0.019 1 0.005
CCSD=FULL         3 0.010         3 0.003 2 0.004 3 0.004 3 0.013 3 0.004 1 0.000 3 0.014 3 0.005     1 0.002   1 0.000 1 0.017 1 0.001
CCSD(T)         3 0.429 1 0.002 1 0.002 1 0.017 1 0.004 1 0.007 1 0.006 3 0.437 3 0.442 3 0.425   3 0.446 2 0.007   1 0.743 3 0.419 2 0.513 1 0.005 1 0.022 1 0.008
CCSD(T)=FULL         3 0.428           1 0.004 3 0.437 3 0.441 3 0.421   3 0.445 3 0.420   1 0.741 3 0.414 2 0.505 1 0.003 1 0.020  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 4 0.432 4 0.366 4 0.433 4 0.365 4 0.448 4 0.451     4 0.355
density functional BLYP                 2 0.020
B1B95                 2 0.003
B3LYP 4 0.461 4 0.387 4 0.461 4 0.385 4 0.475 4 0.470     4 0.363
B3LYPultrafine                 2 0.008
B3PW91                 2 0.008
mPW1PW91                 2 0.005
M06-2X                 2 0.003
PBEPBE                 4 0.362
PBEPBEultrafine                 2 0.020
PBE1PBE                 2 0.007
HSEh1PBE                 2 0.007
TPSSh                 2 0.008
wB97X-D 2 0.043 2 0.021 2 0.047 2 0.021 2 0.037 2 0.029     2 0.003
B97D3                 2 0.012
Moller Plesset perturbation MP2 4 0.466 4 0.372 4 0.467 4 0.371 4 0.479 4 0.479     4 0.354
MP2=FULL                 2 0.008
MP3                 2 0.006
MP3=FULL                 2 0.008
MP4                 1 0.002
MP4=FULL                 1 0.001
B2PLYP                 2 0.003
B2PLYP=FULL                 2 0.003
B2PLYP=FULLultrafine                 2 0.003
Configuration interaction CID                 2 0.012
CISD                 2 0.011
Quadratic configuration interaction QCISD                 2 0.004
QCISD(T)                 1 0.003
QCISD(T)=FULL                 1 0.001
Coupled Cluster CCD                 2 0.005
CCSD                 2 0.004
CCSD=FULL                 2 0.006
CCSD(T)                 1 0.003
CCSD(T)=FULL                 1 0.001
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.