IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aOOO
Species with coordinate aOOOSpecies | Name |
O3- | Ozone anion |
O3 | Ozone |
O3+ | Ozone cation |
H2O3 | Hydrogen trioxide |
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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.02 | 1.62 | 1.62 | 2.02 | 1.62 | 1.62 | 1.72 | 1.82 | 1.82 | 1.22 | 2.61 | 1.82 | 1.62 | 1.82 | 1.92 | 1.62 | 2.02 | 2.61 | 1.92 | ||
density functional | LSDA | 0.42 | 2.52 | 2.52 | 0.92 | 1.02 | 1.82 | 2.32 | 1.32 | 2.22 | 1.62 | 1.52 | 1.92 | 1.92 | 2.12 | 1.32 | ||||||
BLYP | 0.92 | 0.52 | 0.52 | 0.82 | 2.62 | 1.02 | 1.22 | 1.22 | 1.32 | 2.42 | 1.52 | 1.12 | 1.32 | 1.21 | 1.31 | |||||||
B1B95 | 1.42 | 1.72 | 1.72 | 0.92 | 0.92 | 0.92 | 0.72 | 1.12 | 1.22 | 0.92 | 1.22 | 1.02 | 1.12 | 1.02 | 1.82 | |||||||
B3LYP | 1.12 | 1.42 | 1.42 | 0.72 | 0.92 | 0.92 | 1.12 | 1.12 | 1.12 | 1.82 | 3.11 | 1.32 | 0.92 | 1.12 | 1.22 | 1.02 | 1.22 | 1.51 | ||||
B3LYPultrafine | 0.71 | 0.92 | 1.11 | 1.31 | 1.41 | 1.51 | 0.92 | 1.12 | 1.02 | 2.32 | ||||||||||||
B3PW91 | 0.92 | 1.22 | 1.22 | 0.72 | 1.02 | 1.02 | 1.12 | 1.22 | 1.22 | 1.62 | 1.32 | 1.02 | 1.22 | 1.31 | 2.91 | |||||||
mPW1PW91 | 1.22 | 1.42 | 1.62 | 0.82 | 0.92 | 0.92 | 1.12 | 1.22 | 1.22 | 1.42 | 1.32 | 1.02 | 1.22 | 1.02 | 1.32 | |||||||
M06-2X | 1.82 | 2.22 | 2.12 | 1.12 | 0.82 | 0.82 | 1.02 | 1.02 | 1.02 | 1.02 | 1.12 | 0.92 | 1.32 | 0.92 | 1.62 | |||||||
PBEPBE | 0.72 | 0.62 | 0.52 | 0.72 | 2.32 | 2.42 | 2.82 | 2.62 | 1.32 | 2.12 | 2.11 | 1.52 | 1.62 | 2.42 | 1.12 | 1.42 | ||||||
PBEPBEultrafine | 0.21 | 2.42 | 1.11 | 1.31 | 1.41 | 1.51 | 1.22 | 1.32 | 1.12 | 1.42 | ||||||||||||
PBE1PBE | 1.42 | 1.52 | 1.52 | 0.82 | 0.92 | 0.92 | 1.12 | 1.22 | 1.22 | 0.92 | 1.32 | 1.02 | 1.22 | 1.02 | 1.32 | |||||||
HSEh1PBE | 1.32 | 1.52 | 1.52 | 0.82 | 0.92 | 0.92 | 1.12 | 1.22 | 1.22 | 1.02 | 1.32 | 1.02 | 1.22 | 1.02 | 1.32 | |||||||
TPSSh | 1.21 | 0.61 | 0.61 | 0.91 | 2.12 | 1.21 | 2.42 | 1.41 | 1.41 | 1.82 | 1.51 | 1.21 | 2.12 | 1.41 | 1.21 | 1.51 | 1.51 | |||||
wB97X-D | 2.01 | 1.31 | 1.82 | 0.71 | 1.32 | 0.91 | 1.62 | 1.21 | 1.42 | 1.01 | 1.72 | 1.62 | 1.32 | 1.31 | 1.11 | 1.52 | 1.31 | |||||
B97D3 | 0.91 | 2.62 | 0.21 | 0.91 | 2.52 | 1.21 | 1.32 | 1.51 | 2.72 | 1.21 | 2.62 | 1.62 | 1.31 | 2.52 | 1.51 | 1.31 | 1.52 | 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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2.42 | 3.72 | 3.72 | 2.02 | 1.72 | 0.72 | 0.42 | 1.62 | 0.02 | 0.72 | 0.02 | 0.32 | 0.22 | 0.12 | 0.62 | 1.42 | 0.01 | 0.21 | 0.11 | ||
MP2=FULL | 2.72 | 3.72 | 3.72 | 2.02 | 0.72 | 0.72 | 0.42 | 0.12 | 0.02 | 0.72 | 0.02 | 0.32 | 1.12 | 0.12 | 0.72 | 1.42 | 0.11 | 0.21 | 0.11 | |||
MP3 | 0.62 | 1.32 | 0.11 | 0.11 | 0.31 | |||||||||||||||||
MP3=FULL | 3.11 | 3.11 | 0.51 | 1.32 | 0.21 | 1.32 | 0.21 | 0.21 | 0.11 | 0.11 | 0.11 | 0.41 | 0.11 | 0.51 | ||||||||
MP4 | 3.02 | 0.62 | 0.81 | 0.52 | 0.62 | 0.52 | 0.52 | 0.62 | 0.52 | |||||||||||||
MP4=FULL | 3.02 | 0.62 | 0.52 | 0.52 | 0.52 | 0.62 | 0.62 | |||||||||||||||
B2PLYP | 2.01 | 1.31 | 1.31 | 0.11 | 2.71 | 0.71 | 0.91 | 1.01 | 1.01 | 2.11 | 1.11 | 0.81 | 2.61 | 0.71 | 3.01 | |||||||
B2PLYP=FULL | 2.01 | 3.51 | 1.31 | 0.11 | 2.61 | 0.71 | 3.31 | 1.01 | 1.01 | 0.61 | 1.11 | 0.81 | 0.91 | 0.71 | 1.01 | |||||||
B2PLYP=FULLultrafine | 2.01 | 1.31 | 1.31 | 0.11 | 0.71 | 0.91 | 1.01 | 1.01 | 0.61 | 1.11 | 0.71 | |||||||||||
Configuration interaction | CID | 2.52 | 2.52 | 1.12 | 0.72 | 0.92 | ||||||||||||||||
CISD | 2.32 | 2.32 | 1.12 | 0.72 | 1.02 | |||||||||||||||||
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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 5.92 | 2.32 | 1.22 | 1.52 | 0.52 | 0.62 | 0.62 | 0.62 | 0.82 | 1.11 | 0.72 | 0.42 | 1.32 | 0.62 | 1.52 | ||||||
QCISD(T) | 0.52 | 0.21 | 0.21 | 0.51 | 0.22 | 0.32 | 0.22 | 0.52 | 0.32 | |||||||||||||
QCISD(T)=FULL | 0.11 | 0.21 | 0.01 | 0.31 | 0.41 | 0.01 | 0.51 | 0.51 | ||||||||||||||
QCISD(TQ) | 0.41 | 0.21 | 0.31 | 0.01 | 0.21 | 0.31 | 0.11 | |||||||||||||||
QCISD(TQ)=FULL | 0.41 | 0.21 | 0.31 | 0.11 | 0.31 | 0.31 | ||||||||||||||||
Coupled Cluster | CCD | 3.22 | 3.22 | 1.42 | 0.92 | 0.52 | 0.42 | 0.42 | 0.42 | 0.52 | 0.91 | 0.42 | 0.42 | 0.52 | 0.52 | 0.52 | ||||||
CCSD | 1.32 | 0.61 | 0.71 | 0.71 | 1.01 | 0.52 | 0.42 | 1.02 | 0.72 | 0.52 | 1.22 | 1.01 | ||||||||||
CCSD=FULL | 1.32 | 0.61 | 0.52 | 0.42 | 1.02 | 0.72 | 0.52 | 1.22 | 1.11 | |||||||||||||
CCSD(T) | 0.52 | 0.31 | 0.01 | 0.11 | 0.11 | 0.21 | 0.41 | 0.02 | 0.32 | 0.12 | 0.22 | 0.52 | 0.22 | 0.41 | 0.21 | 0.21 | ||||||
CCSD(T)=FULL | 0.52 | 0.12 | 0.32 | 0.22 | 0.22 | 0.52 | 0.32 | 0.51 | 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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | 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 | 2.02 | 1.42 | 2.02 | 1.52 | 2.12 | 2.12 | 2.12 | ||
density functional | B1B95 | 3.81 | 1.11 | |||||||
B3LYP | 1.02 | 0.82 | 1.02 | 0.92 | 0.92 | 0.92 | 2.22 | |||
PBEPBE | 2.62 | |||||||||
wB97X-D | 0.91 | 0.81 | 1.01 | 0.91 | 0.81 | 0.81 | ||||
Moller Plesset perturbation | MP2 | 1.12 | 0.62 | 1.32 | 0.62 | 1.42 | 1.42 | 1.62 |