IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for rHS
Species with coordinate rHSSpecies | Name |
---|---|
CH3SSH | Hydrogen methyl disulfide |
HSSSH | trisulfane |
NH2SH | Thiohydroxylamine |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
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
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
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 |