IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aHOCl
Species with coordinate aHOClSpecies | Name |
HClO4 | perchloric acid |
HOCl | hypochlorous acid |
HOCl+ | hypochlorous acid 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 | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.11 | 1.81 | 3.61 | 3.81 | 2.71 | 2.81 | 3.41 | 3.81 | 2.51 | 2.81 | 3.81 | 2.81 | 1.71 | 3.11 | 3.51 | 2.71 | 3.41 | 3.51 | 2.11 | 3.31 | 1.91 | 3.61 | 2.71 | 3.41 | ||
ROHF | 3.61 | ||||||||||||||||||||||||||
density functional | LSDA | 5.81 | 2.31 | 0.31 | 0.41 | 0.11 | 0.21 | 1.01 | 1.61 | 0.31 | 0.11 | 1.41 | 0.21 | 0.21 | 0.81 | 1.21 | 0.51 | 1.01 | |||||||||
BLYP | 5.51 | 3.21 | 1.71 | 1.51 | 1.21 | 1.41 | 0.21 | 0.11 | 1.61 | 1.21 | 0.11 | 0.91 | 2.21 | 0.81 | 0.71 | 0.31 | 1.91 | 2.21 | 0.61 | 0.11 | 0.61 | 0.31 | |||||
B1B95 | 4.81 | 0.41 | 0.41 | 0.51 | 0.51 | 0.51 | 1.21 | 1.81 | 0.11 | 0.31 | 1.51 | 0.61 | 0.81 | 0.51 | 0.61 | 1.01 | 0.41 | 0.71 | 0.91 | 1.31 | 0.61 | 1.01 | |||||
B3LYP | 4.81 | 1.91 | 0.31 | 0.11 | 0.01 | 0.11 | 1.01 | 1.21 | 0.31 | 0.01 | 1.21 | 0.21 | 1.11 | 0.41 | 0.91 | 0.41 | 0.81 | 1.01 | 0.61 | 0.61 | 0.91 | 0.71 | 1.11 | 0.41 | 0.81 | ||
B3LYPultrafine | 1.91 | 0.01 | 0.11 | 1.01 | 1.21 | 0.01 | 1.21 | 0.21 | 1.11 | 0.41 | 0.41 | 0.81 | 1.11 | 0.41 | 0.81 | ||||||||||||
B3PW91 | 4.91 | 1.61 | 0.11 | 0.21 | 0.31 | 0.11 | 1.11 | 1.51 | 0.21 | 0.01 | 1.21 | 0.31 | 1.01 | 0.31 | 0.31 | 0.71 | 0.61 | 0.91 | 0.61 | 1.01 | 0.41 | 0.71 | |||||
mPW1PW91 | 4.71 | 1.31 | 0.41 | 0.51 | 0.51 | 0.41 | 1.31 | 1.71 | 0.01 | 0.21 | 1.51 | 0.61 | 0.81 | 0.51 | 0.51 | 0.91 | 0.41 | 0.71 | 0.81 | 1.21 | 0.51 | 0.91 | |||||
M06-2X | 4.21 | 0.31 | 1.41 | 1.61 | 1.01 | 1.01 | 1.91 | 2.41 | 0.91 | 0.91 | 2.21 | 1.21 | 0.01 | 1.41 | 1.21 | 1.71 | 0.21 | 1.51 | 0.11 | 1.51 | 1.91 | 1.21 | 1.71 | ||||
PBEPBE | 5.71 | 2.91 | 1.31 | 1.21 | 0.81 | 1.11 | 0.01 | 0.31 | 1.41 | 1.11 | 0.21 | 0.81 | 2.11 | 0.81 | 0.71 | 0.31 | 1.71 | 0.51 | 2.01 | 0.51 | 0.01 | 0.61 | 0.31 | ||||
PBEPBEultrafine | 2.91 | 0.81 | 1.11 | 0.01 | 0.31 | 1.11 | 0.21 | 0.81 | 2.11 | 0.81 | 0.71 | 0.31 | 0.01 | 0.61 | 0.31 | ||||||||||||
PBE1PBE | 4.81 | 0.41 | 0.41 | 0.51 | 0.41 | 0.41 | 1.21 | 1.71 | 0.01 | 0.21 | 1.41 | 0.51 | 0.81 | 0.51 | 0.51 | 0.91 | 1.21 | 0.61 | 0.91 | ||||||||
HSEh1PBE | 4.81 | 1.41 | 0.31 | 0.41 | 0.51 | 0.31 | 1.21 | 1.71 | 0.01 | 0.21 | 1.41 | 0.51 | 0.81 | 0.51 | 0.51 | 0.91 | 0.41 | 0.81 | 0.71 | 0.81 | 1.21 | 0.51 | 0.91 | ||||
TPSSh | 5.31 | 2.31 | 0.71 | 0.51 | 0.31 | 0.51 | 0.51 | 0.71 | 0.91 | 0.61 | 0.51 | 0.31 | 1.61 | 0.21 | 0.21 | 0.31 | 0.11 | 0.41 | 0.41 | 0.31 | 0.11 | ||||||
wB97X-D | 4.61 | 0.91 | 0.71 | 1.01 | 0.81 | 0.61 | 1.51 | 2.01 | 0.41 | 0.71 | 1.81 | 0.81 | 0.41 | 0.81 | 1.21 | 0.91 | 1.21 | 1.41 | 1.51 | 0.91 | 1.21 | ||||||
B97D3 | 5.71 | 2.71 | 1.11 | 1.21 | 0.71 | 0.91 | 0.11 | 0.31 | 1.31 | 0.91 | 0.31 | 0.71 | 1.91 | 0.61 | 0.21 | 0.61 | 0.21 | 0.01 | 0.11 | 0.61 | 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 | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 4.91 | 2.11 | 0.51 | 0.11 | 0.21 | 0.01 | 0.81 | 1.81 | 0.71 | 0.51 | 0.81 | 0.41 | 1.71 | 0.61 | 0.01 | 0.51 | 0.01 | 0.21 | 1.41 | 0.41 | 1.61 | 0.41 | 0.21 | 0.41 | 0.01 | |
MP2=FULL | 4.91 | 2.11 | 0.51 | 0.11 | 0.31 | 0.01 | 0.91 | 1.91 | 0.61 | 0.41 | 1.01 | 0.31 | 1.71 | 0.61 | 0.21 | 0.51 | 0.21 | 0.41 | 1.41 | 0.41 | 1.61 | 0.41 | 0.31 | 0.31 | 0.11 | ||
MP3 | 0.71 | 1.21 | 1.51 | 0.21 | 1.11 | 0.11 | 0.41 | 1.01 | 0.21 | 0.71 | |||||||||||||||||
MP3=FULL | 1.41 | 0.11 | 0.71 | 0.71 | 0.51 | 1.31 | 2.31 | 0.01 | 0.21 | 1.71 | 0.21 | 1.11 | 0.31 | 0.21 | 1.01 | 1.11 | 0.31 | 0.91 | |||||||||
MP4 | 2.81 | 0.01 | 1.31 | 1.11 | 0.51 | 0.71 | 2.01 | 0.81 | 0.61 | 0.11 | 1.61 | 0.71 | 1.91 | 0.71 | 0.11 | 0.51 | 0.11 | ||||||||||
MP4=FULL | 2.81 | 0.01 | 1.01 | 0.61 | 2.01 | 0.81 | 0.61 | 0.11 | 0.11 | 0.41 | 0.01 | ||||||||||||||||
B2PLYP | 4.71 | 2.01 | 0.31 | 0.11 | 0.11 | 0.11 | 0.91 | 1.41 | 0.51 | 0.21 | 1.01 | 0.01 | 1.31 | 0.01 | 0.01 | 0.61 | 0.71 | 0.11 | 0.61 | ||||||||
B2PLYP=FULL | 4.71 | 2.01 | 0.31 | 0.11 | 0.11 | 0.11 | 0.91 | 1.41 | 0.51 | 0.11 | 1.11 | 0.01 | 1.31 | 0.11 | 0.01 | 0.61 | 0.71 | 0.11 | 0.61 | ||||||||
B2PLYP=FULLultrafine | 4.71 | 2.01 | 0.31 | 0.11 | 0.11 | 0.11 | 0.91 | 1.41 | 0.51 | 0.11 | 1.11 | 0.01 | 1.31 | 0.11 | 0.01 | 0.61 | 0.81 | 0.71 | 0.11 | 0.61 | |||||||
Configuration interaction | CID | 1.11 | 0.81 | 1.01 | 1.21 | 2.61 | 2.41 | 0.41 | 1.21 | 2.01 | 1.01 | 1.71 | |||||||||||||||
CISD | 1.41 | 0.71 | 0.61 | 1.01 | 0.91 | 2.51 | 2.21 | 0.51 | 1.01 | 1.81 | 0.91 | 1.61 | |||||||||||||||
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 | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.11 | 0.11 | 0.21 | 0.51 | 0.31 | 1.11 | 1.91 | 0.41 | 0.11 | 1.41 | 0.01 | 1.31 | 0.11 | 0.11 | 0.71 | 0.91 | 0.31 | 1.11 | 0.31 | 1.01 | 0.21 | 0.71 | ||||
QCISD(T) | 0.11 | 1.41 | 0.71 | 0.61 | 1.91 | 0.51 | 0.61 | 0.11 | 1.51 | 0.31 | 1.81 | 0.41 | 0.31 | 0.41 | 0.11 | ||||||||||||
QCISD(T)=FULL | 0.11 | 0.61 | 0.91 | 1.91 | 0.51 | 0.11 | 0.61 | 0.21 | 0.41 | 0.31 | 0.31 | 0.11 | |||||||||||||||
Coupled Cluster | CCD | 1.71 | 0.11 | 0.41 | 0.71 | 0.61 | 1.31 | 2.21 | 0.01 | 0.21 | 1.71 | 0.31 | 1.01 | 0.31 | 0.41 | 1.01 | 0.61 | 0.61 | 0.81 | 0.61 | 1.21 | 0.41 | 1.01 | ||||
CCSD | 0.51 | 0.31 | 1.11 | 1.91 | 0.31 | 0.11 | 1.51 | 0.01 | 1.21 | 0.11 | 0.81 | 0.11 | 0.71 | 1.11 | 1.01 | 0.21 | 0.71 | ||||||||||
CCSD=FULL | 0.61 | 0.21 | 1.61 | 0.11 | 1.21 | 0.21 | 1.01 | 0.11 | 1.01 | 1.21 | 1.11 | 0.31 | 0.91 | ||||||||||||||
CCSD(T) | 2.41 | 0.01 | 0.31 | 0.51 | 1.41 | 1.01 | 0.51 | 0.71 | 0.61 | 1.91 | 0.51 | 0.01 | 0.51 | 0.11 | 0.31 | 1.51 | 0.41 | 1.81 | 0.41 | 0.31 | 0.41 | 0.11 | |||||
CCSD(T)=FULL | 0.11 | 0.91 | 0.51 | 1.91 | 0.51 | 0.21 | 0.51 | 0.21 | 0.41 | 1.51 | 0.41 | 1.81 | 0.41 | 0.41 | 0.31 | 0.21 | |||||||||||
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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | 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 | 4.31 | 2.61 | 4.21 | 2.71 | 4.31 | 4.61 | 3.51 | ||
density functional | BLYP | 0.31 | ||||||||
B1B95 | 1.41 | 0.91 | 1.11 | |||||||
B3LYP | 0.71 | 0.21 | 0.81 | 0.31 | 0.81 | 0.91 | 0.91 | |||
B3LYPultrafine | 0.91 | |||||||||
B3PW91 | 0.91 | |||||||||
mPW1PW91 | 1.11 | |||||||||
M06-2X | 1.81 | |||||||||
PBEPBE | 0.31 | |||||||||
PBEPBEultrafine | 0.31 | |||||||||
PBE1PBE | 1.01 | |||||||||
HSEh1PBE | 1.11 | |||||||||
TPSSh | 0.21 | |||||||||
wB97X-D | 1.61 | 0.91 | 1.61 | 1.01 | 1.61 | 1.81 | 1.31 | |||
B97D3 | 0.11 | |||||||||
Moller Plesset perturbation | MP2 | 1.01 | 0.11 | 1.01 | 0.11 | 1.01 | 1.01 | 0.21 | ||
MP2=FULL | 0.11 | |||||||||
MP3 | 0.61 | |||||||||
MP3=FULL | 0.61 | |||||||||
MP4 | 0.51 | |||||||||
MP4=FULL | 0.41 | |||||||||
B2PLYP | 0.41 | |||||||||
B2PLYP=FULL | 0.41 | |||||||||
B2PLYP=FULLultrafine | 0.41 | |||||||||
Configuration interaction | CID | 1.41 | ||||||||
CISD | 1.31 | |||||||||
Quadratic configuration interaction | QCISD | 0.51 | ||||||||
QCISD(T) | 0.21 | |||||||||
QCISD(T)=FULL | 0.21 | |||||||||
Coupled Cluster | CCD | 0.81 | ||||||||
CCSD | 0.61 | |||||||||
CCSD=FULL | 0.61 | |||||||||
CCSD(T) | 0.21 | |||||||||
CCSD(T)=FULL | 0.21 |