IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aHOH
Species with coordinate aHOHSpecies | Name |
H2O- | water anion |
H2O | Water |
H2O+ | water cation |
H3O+ | hydronium 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.85 | 7.95 | 7.95 | 8.95 | 1.85 | 3.15 | 3.25 | 3.85 | 2.55 | 2.35 | 2.22 | 1.91 | 2.85 | 0.75 | 2.35 | 2.45 | 1.95 | 2.35 | 2.45 | 0.21 | 1.51 | 1.71 | 1.41 | 1.41 | 2.35 |
ROHF | 8.41 | 8.41 | 10.71 | 2.41 | 3.31 | 2.21 | 4.01 | 2.31 | 2.31 | 2.61 | 0.91 | 2.21 | 2.31 | 2.01 | 2.31 | 2.31 | ||||||||||
density functional | LSDA | 4.04 | 7.54 | 7.54 | 7.84 | 1.14 | 2.34 | 2.74 | 4.34 | 2.54 | 1.74 | 0.61 | 0.51 | 2.84 | 1.04 | 1.74 | 0.31 | 1.64 | 1.54 | 0.51 | 1.91 | 0.11 | 0.31 | 0.21 | 0.51 | |
BLYP | 5.15 | 6.95 | 6.95 | 7.25 | 1.05 | 1.25 | 1.35 | 2.35 | 1.35 | 0.95 | 0.32 | 0.01 | 1.55 | 1.75 | 0.75 | 0.31 | 0.55 | 0.65 | 0.01 | 2.71 | 0.61 | 0.21 | 0.31 | 0.01 | ||
B1B95 | 3.65 | 7.05 | 7.05 | 7.75 | 0.55 | 1.75 | 1.95 | 3.05 | 1.65 | 1.15 | 0.52 | 0.51 | 1.95 | 1.05 | 1.15 | 1.15 | 0.75 | 1.05 | 1.15 | 1.61 | 0.01 | 0.31 | 0.51 | |||
B3LYP | 3.75 | 7.05 | 7.05 | 7.65 | 0.65 | 1.75 | 2.05 | 3.15 | 1.75 | 1.15 | 0.62 | 0.61 | 1.95 | 1.05 | 1.25 | 1.25 | 1.05 | 1.15 | 1.25 | 1.71 | 0.01 | 0.41 | 0.11 | 0.31 | 0.61 | |
B3LYPultrafine | 7.31 | 7.05 | 0.51 | 3.81 | 0.65 | 1.65 | 2.15 | 3.05 | 0.71 | 0.62 | 0.62 | 0.71 | 2.05 | 1.05 | 1.25 | 0.41 | 1.05 | 1.65 | 0.61 | 0.31 | 0.61 | |||||
B3PW91 | 3.85 | 7.05 | 7.05 | 7.75 | 0.55 | 1.65 | 1.95 | 3.05 | 1.55 | 0.95 | 0.42 | 0.41 | 1.85 | 1.15 | 1.05 | 0.21 | 0.75 | 0.95 | 0.41 | 1.71 | 0.11 | 0.21 | 0.01 | 0.31 | ||
mPW1PW91 | 3.65 | 7.05 | 7.05 | 7.75 | 0.55 | 1.75 | 1.95 | 3.05 | 1.65 | 1.05 | 0.42 | 0.51 | 1.85 | 1.05 | 1.05 | 0.31 | 0.75 | 1.05 | 0.51 | 1.71 | 0.11 | 0.21 | 0.11 | 0.41 | ||
M06-2X | 3.25 | 7.25 | 7.25 | 8.15 | 0.95 | 2.25 | 2.45 | 3.55 | 2.05 | 1.35 | 0.81 | 0.71 | 2.25 | 0.85 | 1.65 | 0.61 | 0.95 | 1.65 | 0.81 | 1.51 | 0.41 | 0.61 | 0.31 | 0.81 | ||
PBEPBE | 5.25 | 6.85 | 6.85 | 7.25 | 0.95 | 1.15 | 1.15 | 2.25 | 1.25 | 0.95 | 0.42 | 1.25 | 2.05 | 0.65 | 0.55 | 0.55 | 0.45 | 0.45 | 2.81 | 0.91 | 0.51 | 0.81 | 0.61 | 0.31 | ||
PBEPBEultrafine | 8.31 | 6.85 | 1.91 | 2.51 | 0.95 | 1.15 | 1.15 | 2.25 | 1.71 | 1.42 | 0.42 | 0.31 | 1.25 | 2.05 | 0.65 | 0.61 | 0.55 | 0.45 | 0.31 | 0.61 | 0.31 | |||||
PBE1PBE | 3.75 | 7.05 | 7.05 | 7.75 | 0.55 | 0.45 | 1.85 | 2.95 | 1.45 | 0.95 | 0.42 | 0.41 | 1.75 | 1.15 | 1.05 | 0.21 | 0.65 | 0.95 | 0.41 | 1.71 | 0.11 | 0.21 | 0.01 | 0.41 | ||
HSEh1PBE | 3.75 | 7.05 | 7.05 | 7.75 | 0.55 | 1.65 | 1.95 | 2.95 | 1.55 | 1.05 | 0.42 | 0.41 | 1.85 | 1.05 | 1.05 | 0.31 | 0.75 | 1.05 | 0.51 | 1.71 | 0.11 | 0.21 | 0.11 | 0.41 | ||
TPSSh | 4.55 | 6.95 | 6.95 | 7.45 | 0.75 | 1.45 | 0.85 | 2.35 | 1.15 | 0.95 | 0.12 | 1.35 | 1.45 | 0.65 | 0.65 | 0.25 | 0.55 | 0.65 | 2.11 | 0.41 | 0.11 | 0.21 | 0.11 | |||
wB97X-D | 3.55 | 7.15 | 4.05 | 7.85 | 0.65 | 1.95 | 1.15 | 3.25 | 0.55 | 1.15 | 0.72 | 2.05 | 1.15 | 0.65 | 1.25 | 0.95 | 0.75 | 1.25 | 1.41 | 0.11 | 0.51 | 0.31 | 0.61 | |||
B97D3 | 5.25 | 6.95 | 6.85 | 7.25 | 1.05 | 1.15 | 1.35 | 2.35 | 1.25 | 0.85 | 0.75 | 1.35 | 1.85 | 0.75 | 0.65 | 0.45 | 0.55 | 0.55 | 2.61 | 0.71 | 0.31 | 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3.95 | 7.25 | 7.25 | 8.05 | 0.75 | 1.15 | 1.25 | 1.85 | 1.15 | 0.65 | 0.22 | 0.41 | 0.95 | 1.95 | 6.25 | 0.45 | 0.45 | 0.25 | 0.45 | 2.61 | 1.01 | 0.51 | 0.91 | 0.61 | 0.41 |
MP2=FULL | 3.95 | 7.25 | 7.25 | 8.05 | 0.35 | 1.15 | 1.25 | 3.15 | 1.15 | 0.65 | 0.32 | 0.21 | 0.95 | 1.95 | 0.55 | 0.55 | 0.35 | 0.35 | 0.45 | 2.61 | 0.91 | 0.41 | 0.91 | 0.51 | 0.21 | |
ROMP2 | 0.61 | 0.41 | ||||||||||||||||||||||||
MP3 | 7.71 | 0.81 | 0.81 | 5.01 | 0.25 | 0.31 | 0.85 | 2.31 | 1.61 | 0.71 | 0.42 | 0.11 | 1.05 | 1.75 | 0.65 | 0.11 | 0.11 | 0.11 | 0.31 | 2.21 | 0.41 | 0.11 | 0.21 | 0.11 | ||
MP3=FULL | 7.25 | 7.25 | 7.95 | 0.65 | 1.25 | 0.85 | 3.15 | 1.15 | 0.45 | 0.52 | 1.05 | 1.75 | 0.75 | 0.25 | 0.65 | 2.11 | 0.31 | 0.21 | 0.21 | 0.31 | ||||||
MP4 | 7.71 | 7.15 | 0.31 | 4.51 | 0.35 | 0.61 | 0.91 | 1.91 | 1.15 | 1.11 | 0.12 | 0.41 | 0.85 | 2.15 | 0.55 | 0.51 | 0.55 | 0.25 | 0.21 | 0.71 | 0.41 | |||||
MP4=FULL | 7.71 | 7.15 | 0.31 | 4.61 | 0.35 | 0.51 | 0.91 | 1.91 | 1.15 | 1.11 | 0.12 | 0.31 | 2.05 | 0.55 | 0.41 | 0.45 | 0.25 | 0.11 | 0.51 | 0.31 | ||||||
B2PLYP | 3.55 | 7.15 | 7.15 | 7.85 | 0.55 | 1.55 | 1.85 | 3.05 | 1.45 | 0.85 | 0.52 | 0.31 | 1.65 | 1.25 | 0.65 | 0.11 | 0.55 | 0.95 | 0.41 | 1.91 | 0.31 | 0.11 | 0.01 | 0.31 | ||
B2PLYP=FULL | 3.55 | 5.25 | 7.15 | 7.85 | 1.85 | 1.55 | 2.55 | 3.05 | 1.35 | 0.95 | 0.52 | 1.65 | 1.25 | 1.05 | 0.65 | 0.95 | 1.91 | 0.21 | 0.11 | 0.01 | 0.31 | |||||
B2PLYP=FULLultrafine | 3.55 | 7.15 | 7.15 | 7.85 | 0.61 | 1.55 | 1.85 | 3.05 | 1.35 | 0.95 | 0.52 | 1.65 | 2.01 | 0.21 | 0.65 | 0.31 | 0.01 | 0.31 | ||||||||
Configuration interaction | CID | 7.61 | 7.25 | 7.25 | 7.95 | 0.35 | 0.11 | 1.31 | 3.05 | 1.31 | 0.51 | 0.62 | 0.31 | 1.72 | 0.22 | 0.31 | 0.01 | 0.31 | 0.51 | 1.91 | 0.21 | 0.31 | 0.01 | 0.31 | ||
CISD | 7.61 | 7.15 | 7.15 | 7.95 | 0.35 | 1.21 | 2.95 | 1.41 | 0.61 | 0.52 | 0.21 | 1.82 | 0.22 | 0.21 | 0.11 | 0.21 | 0.41 | 2.01 | 0.31 | 0.21 | 0.11 | 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 7.15 | 7.15 | 7.85 | 0.25 | 1.05 | 1.25 | 2.75 | 1.05 | 0.55 | 0.22 | 0.85 | 1.85 | 0.55 | 0.35 | 0.35 | 2.31 | 0.61 | 0.11 | 0.41 | 0.11 | |||||
QCISD(T) | 7.71 | 0.31 | 0.31 | 4.51 | 0.35 | 0.61 | 0.91 | 2.65 | 2.11 | 1.11 | 0.02 | 0.31 | 0.75 | 2.15 | 0.55 | 0.41 | 0.45 | 0.25 | 0.11 | 0.51 | 0.31 | |||||
QCISD(T)=FULL | 0.34 | 1.14 | 0.11 | 2.04 | 0.54 | 0.54 | 0.44 | 0.34 | 0.44 | 0.51 | 0.21 | |||||||||||||||
QCISD(TQ) | 7.71 | 0.31 | 0.31 | 4.51 | 0.34 | 0.61 | 1.14 | 1.81 | 2.11 | 1.11 | 0.01 | 0.31 | 2.14 | 0.54 | 0.44 | 0.44 | 0.24 | 0.11 | 0.51 | 0.31 | ||||||
QCISD(TQ)=FULL | 0.34 | 1.14 | 0.11 | 2.14 | 0.54 | 0.54 | 0.44 | 0.34 | 0.01 | 0.51 | 0.21 | |||||||||||||||
Coupled Cluster | CCD | 7.15 | 7.15 | 7.85 | 0.25 | 1.15 | 1.25 | 2.85 | 1.05 | 0.45 | 0.42 | 0.95 | 1.75 | 0.45 | 0.25 | 0.35 | 2.21 | 0.51 | 0.01 | 0.21 | 0.01 | |||||
CCSD | 0.25 | 0.62 | 0.92 | 2.22 | 1.32 | 0.45 | 0.22 | 0.95 | 1.85 | 0.45 | 0.65 | 0.35 | 0.35 | 0.65 | 2.31 | 0.61 | 0.11 | 0.31 | 0.11 | |||||||
CCSD=FULL | 0.25 | 0.45 | 0.32 | 0.95 | 1.85 | 0.65 | 0.65 | 0.35 | 0.55 | 0.75 | 2.31 | 0.51 | 0.01 | 0.31 | 0.11 | |||||||||||
CCSD(T) | 7.71 | 0.31 | 0.31 | 4.51 | 0.35 | 0.95 | 1.05 | 2.65 | 1.15 | 0.55 | 0.02 | 0.31 | 0.75 | 2.15 | 0.55 | 0.45 | 0.45 | 0.25 | 0.35 | 0.51 | 0.31 | |||||
CCSD(T)=FULL | 7.71 | 0.31 | 0.31 | 4.51 | 0.35 | 0.51 | 0.91 | 1.91 | 2.01 | 1.01 | 0.12 | 0.21 | 0.75 | 2.05 | 0.55 | 0.45 | 0.45 | 0.35 | 0.45 | 0.51 | 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | 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 | 8.85 | 2.25 | 8.95 | 1.65 | 9.05 | 9.05 | 1.35 | ||
ROHF | 2.31 | |||||||||
density functional | LSDA | 4.21 | 0.41 | 5.11 | 0.21 | 6.31 | 6.31 | |||
BLYP | 3.01 | 0.91 | 4.01 | 0.21 | 4.21 | 4.21 | 0.32 | |||
B1B95 | 5.11 | 0.21 | 6.21 | 0.91 | 6.01 | 6.01 | 0.42 | |||
B3LYP | 7.85 | 1.45 | 7.95 | 0.85 | 7.95 | 7.95 | 0.65 | |||
B3LYPultrafine | 4.41 | 0.21 | 5.31 | 0.51 | 5.61 | 5.61 | 0.52 | |||
B3PW91 | 4.71 | 0.01 | 5.51 | 0.61 | 5.71 | 5.71 | 0.22 | |||
mPW1PW91 | 5.01 | 0.11 | 5.81 | 0.71 | 5.91 | 5.91 | 0.32 | |||
M06-2X | 7.31 | 1.51 | 8.01 | 2.01 | 6.91 | 6.91 | 0.82 | |||
PBEPBE | 3.41 | 0.81 | 4.41 | 0.11 | 4.41 | 4.41 | 0.65 | |||
PBEPBEultrafine | 3.41 | 0.81 | 4.41 | 0.01 | 4.41 | 4.41 | 0.62 | |||
PBE1PBE | 5.01 | 0.11 | 5.81 | 0.71 | 5.91 | 5.91 | 0.32 | |||
HSEh1PBE | 4.91 | 0.01 | 5.71 | 0.61 | 5.91 | 5.91 | 0.32 | |||
TPSSh | 0.12 | |||||||||
wB97X-D | 8.05 | 1.55 | 8.15 | 1.05 | 8.15 | 8.15 | 0.52 | |||
B97D3 | 0.42 | |||||||||
Moller Plesset perturbation | MP2 | 8.05 | 0.45 | 8.15 | 0.45 | 8.15 | 8.15 | 0.85 | ||
MP2=FULL | 5.11 | 0.11 | 5.81 | 0.51 | 6.11 | 6.11 | 0.42 | |||
MP3 | 5.01 | 0.11 | 5.81 | 0.71 | 6.21 | 6.11 | 0.12 | |||
MP3=FULL | 0.12 | |||||||||
MP4 | 4.81 | 0.21 | 5.51 | 0.41 | 5.91 | 5.91 | 0.31 | |||
MP4=FULL | 4.81 | 0.21 | 5.51 | 0.41 | 5.91 | 5.91 | 0.52 | |||
B2PLYP | 4.81 | 0.21 | 5.61 | 0.61 | 5.91 | 5.91 | 0.32 | |||
B2PLYP=FULL | 0.32 | |||||||||
B2PLYP=FULLultrafine | 0.32 | |||||||||
Configuration interaction | CID | 5.01 | 0.01 | 5.71 | 0.71 | 6.11 | 6.11 | 0.22 | ||
CISD | 5.01 | 0.01 | 5.71 | 0.71 | 6.11 | 6.11 | 0.12 | |||
Quadratic configuration interaction | QCISD | 0.32 | ||||||||
QCISD(T) | 4.71 | 0.21 | 5.41 | 0.31 | 5.81 | 5.81 | 0.52 | |||
QCISD(T)=FULL | 0.61 | |||||||||
QCISD(TQ) | 4.71 | 0.31 | 5.41 | 0.31 | 5.71 | 5.71 | 0.61 | |||
QCISD(TQ)=FULL | 0.61 | |||||||||
Coupled Cluster | CCD | 0.12 | ||||||||
CCSD | 0.22 | |||||||||
CCSD=FULL | 0.22 | |||||||||
CCSD(T) | 4.71 | 0.21 | 5.41 | 0.31 | 5.81 | 5.81 | 0.52 | |||
CCSD(T)=FULL | 4.71 | 0.21 | 5.41 | 0.31 | 5.81 | 5.81 | 0.52 |