IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aHSH
Species with coordinate aHSHSpecies | Name |
H2S- | Hydrogen sulfide anion |
H2S | Hydrogen sulfide |
H2S+ | Hydrogen sulfide cation |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
rms differences (calculated - experiment) in degrees
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 | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.41 | 3.71 | 2.11 | 4.01 | 2.21 | 2.21 | 2.31 | 2.21 | 2.11 | 2.01 | 2.01 | 2.21 | 1.91 | 2.01 | 2.11 | 2.11 | 2.11 | 2.11 | 1.91 | 2.01 | 2.01 | 2.01 | 1.91 | 2.01 | 2.01 | 2.01 | 1.81 | 2.11 | 2.11 |
density functional | LSDA | 1.61 | 1.21 | 0.21 | 1.51 | 0.11 | 0.41 | 0.31 | 0.01 | 0.61 | 0.81 | 0.41 | 0.81 | 0.71 | 0.71 | 0.71 | 1.01 | 0.81 | 0.81 | 0.81 | 0.81 | 0.81 | 0.81 | 0.81 | 0.71 | 0.71 | ||||
BLYP | 1.71 | 1.01 | 0.11 | 1.21 | 0.21 | 0.01 | 0.21 | 0.31 | 0.01 | 0.21 | 0.11 | 0.11 | 0.41 | 0.01 | 0.11 | 0.11 | 0.51 | 0.11 | 0.01 | 0.01 | 0.31 | 0.11 | 0.01 | 0.01 | 0.11 | 0.11 | ||||
B1B95 | 1.21 | 0.51 | 0.51 | 2.11 | 0.51 | 0.51 | 0.51 | 0.51 | 0.11 | 0.01 | 0.11 | 0.31 | 0.11 | 0.11 | 0.01 | 0.11 | 0.21 | 0.01 | 0.01 | 0.11 | 0.11 | 0.01 | 0.01 | 0.01 | 0.01 | 0.11 | ||||
B3LYP | 1.21 | 1.71 | 0.61 | 1.91 | 0.71 | 0.61 | 0.61 | 0.71 | 0.41 | 0.41 | 0.41 | 0.51 | 0.21 | 0.51 | 0.51 | 0.31 | 0.51 | 0.51 | 0.21 | 0.31 | 0.41 | 0.41 | 0.21 | 0.31 | 0.41 | 0.41 | 0.21 | 0.41 | 0.61 | |
B3LYPultrafine | 1.71 | 0.71 | 0.61 | 0.61 | 0.71 | 0.41 | 0.41 | 0.51 | 0.21 | 0.51 | 0.31 | 0.51 | 0.21 | 0.31 | 0.41 | 0.41 | 0.21 | 0.31 | 0.41 | 0.41 | 0.41 | 0.61 | ||||||||
B3PW91 | 1.21 | 1.81 | 0.51 | 2.21 | 0.61 | 0.41 | 0.51 | 0.61 | 0.31 | 0.21 | 0.11 | 0.41 | 0.11 | 0.21 | 0.21 | 0.31 | 0.01 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.21 | 0.31 | ||||
mPW1PW91 | 1.11 | 2.01 | 0.71 | 2.21 | 0.71 | 0.61 | 0.61 | 0.71 | 0.41 | 0.31 | 0.11 | 0.51 | 0.21 | 0.31 | 0.21 | 0.31 | 0.01 | 0.11 | 0.21 | 0.21 | 0.21 | 0.21 | 0.21 | 0.21 | 0.21 | 0.31 | ||||
M06-2X | 1.01 | 2.41 | 0.71 | 2.61 | 0.71 | 0.61 | 0.71 | 0.81 | 0.41 | 0.31 | 0.21 | 0.71 | 0.21 | 0.31 | 0.21 | 0.31 | 0.01 | 0.21 | 0.21 | 0.21 | 0.11 | 0.21 | 0.21 | 0.21 | 0.31 | 0.31 | ||||
PBEPBE | 1.71 | 1.11 | 0.01 | 1.41 | 0.11 | 0.11 | 0.01 | 0.11 | 0.31 | 0.51 | 0.51 | 0.21 | 0.61 | 0.41 | 0.41 | 0.41 | 0.71 | 0.51 | 0.41 | 0.41 | 0.51 | 0.51 | 0.41 | 0.41 | 0.71 | 0.41 | 0.41 | |||
PBEPBEultrafine | 1.11 | 0.11 | 0.11 | 0.01 | 0.11 | 0.51 | 0.51 | 0.21 | 0.61 | 0.41 | 0.41 | 0.41 | 0.71 | 0.51 | 0.41 | 0.41 | 0.51 | 0.51 | 0.41 | 0.41 | 0.41 | 0.41 | ||||||||
PBE1PBE | 1.11 | 0.61 | 0.61 | 2.21 | 0.71 | 0.71 | 0.61 | 0.61 | 0.31 | 0.21 | 0.11 | 0.41 | 0.11 | 0.21 | 0.21 | 0.31 | 0.01 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.21 | 0.31 | ||||
HSEh1PBE | 1.11 | 2.01 | 0.61 | 2.21 | 0.71 | 0.51 | 0.61 | 0.61 | 0.21 | 0.21 | 0.11 | 0.41 | 0.11 | 0.31 | 0.21 | 0.31 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.21 | 0.31 | ||||
TPSSh | 1.31 | 1.71 | 0.61 | 1.91 | 0.61 | 0.51 | 0.61 | 0.61 | 0.31 | 0.31 | 0.21 | 0.51 | 0.11 | 0.41 | 0.31 | 0.21 | 0.41 | 0.41 | 0.01 | 0.21 | 0.21 | 0.31 | 0.21 | 0.21 | 0.21 | 0.21 | 0.21 | 0.41 | ||
wB97X-D | 0.91 | 2.31 | 1.01 | 2.61 | 1.11 | 0.91 | 0.91 | 1.01 | 0.61 | 0.61 | 0.51 | 0.81 | 0.51 | 0.71 | 0.61 | 0.61 | 0.71 | 0.61 | 0.41 | 0.51 | 0.51 | 0.61 | 0.51 | 0.51 | 0.51 | 0.61 | 0.71 | |||
B97D3 | 1.51 | 1.31 | 0.21 | 1.51 | 0.31 | 0.11 | 0.21 | 0.31 | 0.01 | 0.01 | 0.11 | 0.11 | 0.31 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.41 | 0.11 | 0.01 | 0.31 | 0.11 | 0.01 | 0.11 | 0.11 | 0.11 | |||
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 | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.11 | 0.21 | 0.11 | 0.11 | 0.11 | 0.31 | 0.11 | 0.11 | 0.11 | 0.11 | |||||||||||||||||||
MP2=FULL | 0.21 | 0.01 | 0.01 | 0.31 | 0.31 | 0.01 | 0.01 | 0.01 | 0.21 | |||||||||||||||||||||
MP3 | 1.01 | 0.41 | 0.41 | 0.31 | 0.31 | 0.31 | 0.21 | 0.31 | 0.21 | 0.31 | 0.21 | 0.31 | 0.31 | 0.51 | 0.31 | |||||||||||||||
MP3=FULL | 2.41 | 0.91 | 2.61 | 1.01 | 0.71 | 0.41 | 1.11 | 0.01 | 0.61 | 0.41 | 0.31 | 0.21 | 0.51 | 0.01 | 0.31 | 0.21 | 0.21 | 0.01 | 0.31 | 0.31 | 0.31 | 0.21 | 0.51 | 0.01 | ||||||
MP4 | 2.21 | 0.91 | 1.01 | 0.11 | 0.41 | 0.21 | 0.21 | 0.31 | 0.11 | 0.11 | 0.11 | 0.21 | 0.11 | 0.21 | 0.11 | 0.21 | 0.11 | 0.31 | 0.11 | |||||||||||
MP4=FULL | 2.11 | 0.91 | 0.11 | 0.21 | 0.11 | 0.41 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.21 | 0.11 | 0.11 | 0.11 | 0.41 | 0.11 | |||||||||||||
B2PLYP | 0.51 | 0.21 | 0.31 | 0.41 | 0.31 | 0.31 | 0.31 | 0.41 | 0.31 | |||||||||||||||||||||
B2PLYP=FULL | 0.21 | 0.31 | 0.31 | 0.21 | 0.31 | 0.31 | 0.31 | 0.31 | ||||||||||||||||||||||
B2PLYP=FULLultrafine | 1.01 | 0.31 | ||||||||||||||||||||||||||||
Configuration interaction | CID | 2.41 | 1.11 | 2.61 | 1.01 | 1.21 | 0.61 | 0.41 | 0.51 | 0.71 | 0.51 | 0.51 | 0.61 | 0.71 | 0.61 | 0.71 | 0.61 | |||||||||||||
CISD | 2.31 | 1.11 | 2.51 | 1.01 | 1.21 | 0.61 | 0.51 | 0.61 | 0.51 | 0.51 | 0.51 | 0.61 | 0.71 | 0.61 | ||||||||||||||||
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 | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.11 | 2.41 | 2.41 | 0.91 | 0.71 | 0.61 | 1.01 | 0.11 | 0.61 | 0.51 | 0.41 | 0.41 | 0.61 | 0.41 | 0.31 | 0.31 | 0.41 | 0.31 | 0.41 | 0.41 | 0.41 | 0.41 | 0.61 | 0.41 | |||||
QCISD(T) | 0.81 | 0.61 | 0.61 | 1.01 | 0.31 | 0.21 | 0.21 | 0.31 | 0.21 | 0.11 | 0.21 | 0.21 | 0.11 | 0.21 | 0.21 | 0.21 | 0.21 | 0.31 | 0.21 | |||||||||||
QCISD(T)=FULL | 0.81 | 0.61 | 0.21 | 0.21 | 0.21 | 0.41 | 0.11 | 0.21 | 0.11 | 0.11 | 0.21 | 0.21 | 0.11 | 0.21 | 0.11 | 0.41 | 0.11 | |||||||||||||
QCISD(TQ) | 0.81 | 0.61 | 0.21 | 0.21 | 0.21 | 0.31 | 0.21 | 0.31 | ||||||||||||||||||||||
QCISD(TQ)=FULL | 0.81 | 0.61 | 0.21 | 0.21 | 0.21 | 0.41 | 0.11 | |||||||||||||||||||||||
Coupled Cluster | CCD | 2.21 | 0.91 | 2.41 | 1.01 | 0.71 | 0.71 | 1.11 | 0.11 | 0.71 | 0.51 | 0.41 | 0.41 | 0.51 | 0.51 | 0.31 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | 0.61 | 0.41 | |||||
CCSD | 0.91 | 0.61 | 0.71 | 1.11 | 0.61 | 0.51 | 0.41 | 0.41 | 0.41 | 0.51 | 0.31 | 0.31 | 0.41 | 0.31 | 0.41 | 0.41 | 0.41 | 0.41 | 0.61 | 0.41 | ||||||||||
CCSD=FULL | 0.91 | 0.61 | 0.41 | 0.41 | 0.31 | 0.41 | 0.71 | 0.01 | 0.41 | 0.31 | 0.31 | 0.41 | 0.11 | 0.41 | 0.31 | 0.41 | 0.31 | 0.71 | 0.11 | |||||||||||
CCSD(T) | 2.11 | 0.91 | 0.51 | 0.61 | 1.01 | 0.11 | 0.41 | 0.21 | 0.21 | 0.21 | 0.31 | 0.21 | 0.31 | 0.11 | 0.21 | 0.21 | 0.11 | 0.21 | 0.21 | 0.21 | 0.21 | 0.31 | 0.21 | |||||||
CCSD(T)=FULL | 0.91 | 0.31 | 0.21 | 0.21 | 0.21 | 0.41 | 0.01 | 0.21 | 0.11 | 0.11 | 0.21 | 0.21 | 0.21 | 0.11 | 0.21 | 0.11 | 0.41 | 0.11 | ||||||||||||
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 | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
rms differences (calculated - experiment) in degrees
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.41 | 1.81 | 3.41 | 1.81 | 4.21 | 3.91 | 2.01 | ||
density functional | BLYP | 0.01 | ||||||||
B1B95 | 1.21 | 0.11 | 0.01 | |||||||
B3LYP | 1.31 | 0.11 | 1.41 | 0.11 | 2.01 | 2.01 | 0.41 | |||
B3LYPultrafine | 0.41 | |||||||||
B3PW91 | 0.21 | |||||||||
mPW1PW91 | 0.21 | |||||||||
M06-2X | 0.21 | |||||||||
PBEPBE | 0.41 | |||||||||
PBEPBEultrafine | 0.41 | |||||||||
PBE1PBE | 0.11 | |||||||||
HSEh1PBE | 0.21 | |||||||||
TPSSh | 0.31 | |||||||||
wB97X-D | 1.61 | 0.21 | 1.71 | 0.21 | 2.51 | 2.71 | 0.61 | |||
B97D3 | 0.01 |