National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for rHS

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 21 0.367
PM3 29 0.339
PM6 21 0.432
composite G2 21 0.443
G3 21 0.443
G3B3 21 0.458
G4 21 0.451
CBS-Q 21 0.443

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 21 0.447 21 0.562 21 0.439 21 0.538 39 0.460 21 0.443 21 0.444 21 0.450 21 0.450 21 0.439 5 0.019 21 0.452 21 0.454 21 0.442 3 0.019 21 0.454 21 0.442 3 0.019 8 0.507 17 0.485 16 0.500 1 0.009 3 0.010 19 0.464
density functional LSDA 16 0.532   16 0.504 16 0.624 16 0.514 16 0.514 16 0.515 16 0.518 16 0.519 16 0.498   16 0.518 16 0.519 16 0.502   16 0.519 16 0.503   8 0.501 17 0.477 16 0.492 1 0.023    
BLYP 21 0.492 21 0.601 21 0.478 19 0.614 29 0.494 21 0.487 21 0.488 21 0.494 21 0.495 21 0.472 5 0.015 21 0.491 21 0.491 21 0.476   5 0.029 13 0.428   8 0.544 17 0.519 16 0.535 1 0.022 3 0.027 3 0.016
B1B95 21 0.463 5 0.011 21 0.440 21 0.543 21 0.446 21 0.446 21 0.447 21 0.451 21 0.452 21 0.436 4 0.007 21 0.451 21 0.452 21 0.439   21 0.452 21 0.439   8 0.503 17 0.480 16 0.495 1 0.005 3 0.011 3 0.007
B3LYP 21 0.476 21 0.580 21 0.458 21 0.563 21 0.466 21 0.466 21 0.467 21 0.472 21 0.473 21 0.454 5 0.006 21 0.471 21 0.472 21 0.457 3 0.007 21 0.472 21 0.458 3 0.007 8 0.524 17 0.500 16 0.515 1 0.010 3 0.016 3 0.007
B3LYPultrafine   13 0.522     21 0.466 13 0.419 13 0.420 13 0.425   5 0.009 5 0.006 13 0.423 13 0.424 13 0.411   13 0.423 21 0.455     1 0.009   1 0.010 3 0.016 3 0.007
B3PW91 21 0.469 21 0.569 21 0.447 21 0.551 21 0.454 21 0.454 21 0.454 21 0.459 21 0.460 21 0.443 5 0.006 21 0.459 21 0.460 21 0.446   5 0.016 5 0.007   8 0.511 17 0.487 16 0.502 1 0.010 3 0.015 3 0.007
mPW1PW91 21 0.465 21 0.564 21 0.443 21 0.545 21 0.449 21 0.450 21 0.450 21 0.454 21 0.455 21 0.439 5 0.005 21 0.454 21 0.455 21 0.442   21 0.455 21 0.443   8 0.507 17 0.483 16 0.498 1 0.008 3 0.013 3 0.007
M06-2X 21 0.459 21 0.560 29 0.463 21 0.543 21 0.451 21 0.451 21 0.451 21 0.455 21 0.456 21 0.440 23 0.418 21 0.455 21 0.456 21 0.443   21 0.456 21 0.443     17 0.485 16 0.500 1 0.003 3 0.010 3 0.008
PBEPBE 21 0.478 21 0.582 21 0.458 21 0.564 21 0.466 21 0.466 21 0.467 21 0.472 21 0.472 21 0.452 5 0.015 21 0.470 21 0.470 21 0.456   21 0.470 21 0.456   8 0.521 17 0.497 16 0.513 1 0.023 3 0.026 3 0.016
PBEPBEultrafine   13 0.524     13 0.419 13 0.419 13 0.419 13 0.424   5 0.019 5 0.015 13 0.422 13 0.422 13 0.409   13 0.422 13 0.410     1 0.022   1 0.023 3 0.026 3 0.016
PBE1PBE 13 0.416 5 0.015 13 0.397 13 0.489 13 0.402 13 0.402 13 0.403 13 0.407 13 0.407 13 0.393 5 0.006 13 0.407 13 0.408 13 0.396   13 0.408 13 0.396     17 0.482 16 0.497 1 0.010 3 0.014 3 0.007
HSEh1PBE 21 0.464 21 0.565 21 0.443 21 0.546 21 0.449 21 0.449 21 0.450 21 0.454 21 0.455 21 0.439 5 0.006 21 0.454 21 0.455 21 0.442   21 0.455 21 0.442     17 0.483 16 0.498 1 0.010 3 0.014 3 0.007
TPSSh 5 0.021 13 0.519 13 0.407 13 0.501 21 0.456 13 0.412 21 0.456 13 0.417 5 0.010 13 0.401 5 0.006 13 0.416 13 0.417 21 0.448 3 0.007 13 0.416 13 0.404 3 0.007   1 0.009   1 0.010 3 0.015 3 0.007
wB97X-D 5 0.015 5 0.023 21 0.444 5 0.028 21 0.449 5 0.006 21 0.449 5 0.008 21 0.452 5 0.005 5 0.006 21 0.451 21 0.449 21 0.444 2 0.008 5 0.012 21 0.444 2 0.008   1 0.004   1 0.005 3 0.011 3 0.007
B97D3 5 0.032 21 0.590 5 0.029 5 0.039 21 0.469 5 0.016 21 0.470 5 0.021 21 0.476 5 0.012 21 0.450 21 0.473 5 0.025 21 0.458 2 0.001 5 0.021 21 0.458 2 0.001   1 0.014   1 0.015 3 0.020 19 0.482
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 21 0.466 21 0.596 21 0.440 21 0.577 29 0.466 21 0.447 21 0.448 29 0.470 21 0.453 21 0.441 5 0.010 21 0.455 21 0.460 39 0.460 3 0.012 21 0.464 21 0.443 3 0.012 8 0.512 17 0.486 16 0.501 1 0.000 3 0.009 3 0.010
MP2=FULL 21 0.466 21 0.597 21 0.440 19 0.607 21 0.446 21 0.446 21 0.447 21 0.452 21 0.452 21 0.436 5 0.011 21 0.455 21 0.459 21 0.440 3 0.014 21 0.464 29 0.459 3 0.014 8 0.510 17 0.479 16 0.492 1 0.002 3 0.008 3 0.013
MP3         21 0.452   21 0.451       5 0.009 13 0.414 13 0.419 13 0.404           1 0.001   1 0.000 1 0.017 1 0.003
MP3=FULL   5 0.036 5 0.006 5 0.041 21 0.450 5 0.014 21 0.451 5 0.007 5 0.010 5 0.010 5 0.010 13 0.414 13 0.419 13 0.401   5 0.008 5 0.011     1 0.004   1 0.002 1 0.015 1 0.001
MP4   19 0.639     19 0.480       19 0.487   3 0.009 11 0.455 11 0.459 19 0.476   11 0.464 11 0.443   8 0.524 1 0.004   1 0.004 1 0.021 1 0.008
MP4=FULL   11 0.595     11 0.445       11 0.453   3 0.009   11 0.459 11 0.438   11 0.463 11 0.437     1 0.000   1 0.002 1 0.019 1 0.004
B2PLYP 13 0.423 13 0.526 13 0.404 13 0.509 13 0.410 13 0.411 13 0.411 13 0.416 13 0.417 13 0.403 5 0.007 13 0.417 13 0.419 13 0.405   13 0.420 31 0.455     9 0.480 8 0.509 1 0.005 3 0.012 3 0.007
B2PLYP=FULL 13 0.423 13 0.526 13 0.404 13 0.509 13 0.410 13 0.411 13 0.411 13 0.416 13 0.417 13 0.401 5 0.007 13 0.417 13 0.418 13 0.404   13 0.420 13 0.404     1 0.003   1 0.004 3 0.011 3 0.008
B2PLYP=FULLultrafine 5 0.015 5 0.035 5 0.011 5 0.031 23 0.436 5 0.007 5 0.006 5 0.009 5 0.006 5 0.006 5 0.007 5 0.007 23 0.445 23 0.430   5 0.012 23 0.430     1 0.003   1 0.004 3 0.011 3 0.008
Configuration interaction CID   21 0.590 21 0.441 21 0.569 21 0.447     21 0.452     5 0.015   5 0.006 5 0.013           1 0.008   1 0.008 3 0.006 3 0.014
CISD   21 0.591 21 0.441 21 0.571 21 0.447     21 0.452     5 0.014   5 0.006 5 0.013           1 0.008   1 0.007 3 0.006 3 0.014
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   21 0.610 21 0.447 21 0.589 21 0.454 21 0.455 21 0.455 21 0.461 21 0.461 21 0.448 5 0.008 21 0.463 21 0.469 21 0.450   21 0.472 21 0.450   8 0.522 17 0.493 16 0.508 1 0.002 3 0.011 3 0.008
QCISD(T)         19 0.482     3 0.010     3 0.008 19 0.491 19 0.497 19 0.478   19 0.501 19 0.478   8 0.526 17 0.497 16 0.513 1 0.005 3 0.014 3 0.007
QCISD(T)=FULL         11 0.446   11 0.447       3 0.008   11 0.461 11 0.439   11 0.465 11 0.438     1 0.001   1 0.003 1 0.020  
Coupled Cluster CCD   21 0.605 21 0.445 21 0.585 21 0.453 21 0.453 21 0.453 21 0.458 21 0.459 21 0.447 5 0.009 21 0.462 21 0.467 21 0.449   21 0.470 21 0.449   8 0.520 17 0.492 16 0.507 1 0.001 1 0.018 1 0.004
CCSD         21 0.454 5 0.010 5 0.010 5 0.010 5 0.008 13 0.402 5 0.008 13 0.416 21 0.468 21 0.450 2 0.012 13 0.424 13 0.404 2 0.012 8 0.521 17 0.493 16 0.508 1 0.002 3 0.011 3 0.008
CCSD=FULL         13 0.407         13 0.398 5 0.009 13 0.415 13 0.420 13 0.401 1 0.000 13 0.423 13 0.399     1 0.002   1 0.000 1 0.017 1 0.001
CCSD(T)         19 0.481 3 0.012 3 0.011 3 0.010 3 0.008 3 0.008 3 0.008 19 0.491 19 0.496 19 0.477 2 0.009 19 0.501 11 0.444 2 0.009 8 0.526 17 0.497 16 0.513 1 0.005 3 0.014 3 0.007
CCSD(T)=FULL         19 0.480           3 0.009 19 0.491 19 0.495 19 0.473 2 0.011 19 0.500 19 0.471 2 0.011 8 0.524 17 0.491 16 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 21 0.533 21 0.451 21 0.535 21 0.451 21 0.553 21 0.556     21 0.438
density functional BLYP                 5 0.015
B1B95                 5 0.006
B3LYP 21 0.568 21 0.477 21 0.567 21 0.475 21 0.586 21 0.580     21 0.447
B3LYPultrafine                 5 0.006
B3PW91                 5 0.006
mPW1PW91                 5 0.005
M06-2X                 5 0.007
PBEPBE                 21 0.446
PBEPBEultrafine                 5 0.016
PBE1PBE                 5 0.006
HSEh1PBE                 5 0.006
TPSSh                 5 0.006
wB97X-D 5 0.040 5 0.016 5 0.043 5 0.016 5 0.034 5 0.027     5 0.006
B97D3                 5 0.009
Moller Plesset perturbation MP2 21 0.574 21 0.459 21 0.575 21 0.457 21 0.591 21 0.590     21 0.437
MP2=FULL                 5 0.014
MP3                 5 0.011
MP3=FULL                 5 0.013
MP4                 3 0.010
MP4=FULL                 3 0.013
B2PLYP                 5 0.007
B2PLYP=FULL                 5 0.007
B2PLYP=FULLultrafine                 5 0.008
Configuration interaction CID                 5 0.016
CISD                 5 0.016
Quadratic configuration interaction QCISD                 5 0.009
QCISD(T)                 3 0.010
QCISD(T)=FULL                 3 0.011
Coupled Cluster CCD                 5 0.010
CCSD                 5 0.010
CCSD=FULL                 5 0.012
CCSD(T)                 3 0.010
CCSD(T)=FULL                 3 0.011
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.