IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aOPO
Species with coordinate aOPOSpecies | Name |
PO2- | Phosphorus dioxide anion |
PO2 | Phosphorus dioxide |
PO2+ | Phosphorus dioxide 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 17.01 | 3.41 | 14.81 | 0.71 | 0.71 | 0.41 | 0.11 | 0.11 | 1.91 | 0.71 | 1.21 | 0.71 | ||||||
density functional | LSDA | 19.81 | 7.91 | 1.71 | 1.41 | ||||||||||||||
BLYP | 12.01 | 4.81 | 9.61 | 0.61 | 2.71 | 2.21 | 2.41 | 3.71 | 2.21 | ||||||||||
B3LYP | 30.71 | 12.61 | 4.91 | 10.31 | 2.51 | 2.51 | 2.01 | 2.11 | 0.81 | 1.71 | 3.51 | 2.01 | 2.61 | ||||||
B3LYPultrafine | 2.01 | 2.11 | 0.81 | ||||||||||||||||
B3PW91 | 12.21 | 4.31 | 9.91 | 1.91 | 1.91 | 1.51 | 1.61 | 0.51 | 2.81 | 1.61 | |||||||||
mPW1PW91 | 12.31 | 1.81 | 1.81 | 1.31 | 1.51 | 2.71 | 1.51 | ||||||||||||
M06-2X | 4.71 | 2.01 | |||||||||||||||||
PBEPBEultrafine | 2.01 | ||||||||||||||||||
PBE1PBE | 1.71 | ||||||||||||||||||
HSEh1PBE | 12.21 | 1.71 | 1.31 | 1.41 | |||||||||||||||
TPSSh | 0.61 | 0.31 | 0.01 | 0.71 | |||||||||||||||
wB97X-D | 2.41 | 0.81 | 0.51 | 0.71 | 0.11 | 0.51 | 0.81 | 0.71 | |||||||||||
B97D3 | 4.31 | 0.61 | 0.21 | 0.41 | 0.21 | 1.61 | 0.61 | 1.71 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 5.31 | 0.81 | 1.51 | 1.71 | 1.11 | 1.61 | 1.71 | 2.01 | 1.91 | 0.91 | 1.21 | 1.61 | 1.81 | |||||
MP2=FULL | 5.31 | 0.91 | 1.41 | 1.11 | 1.11 | 1.51 | 1.31 | 0.81 | 1.31 | 1.51 | 1.81 | ||||||||
MP3 | 0.11 | ||||||||||||||||||
MP3=FULL | 0.01 | ||||||||||||||||||
MP4 | 0.11 | 0.21 | |||||||||||||||||
B2PLYP | 1.41 | 0.21 | |||||||||||||||||
Configuration interaction | CID | 12.11 | 3.31 | 0.41 | 0.11 | ||||||||||||||
CISD | 13.21 | 3.51 | 0.61 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 15.41 | 3.81 | 12.01 | 0.81 | 0.81 | 0.71 | 0.51 | 1.81 | ||||||||||
QCISD(T) | 1.01 | ||||||||||||||||||
Coupled Cluster | CCD | 11.61 | 3.51 | 7.61 | 0.51 | 0.51 | 0.21 | 0.21 | |||||||||||
CCSD | 0.91 | ||||||||||||||||||
CCSD(T) | 1.01 | ||||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | 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 | 15.61 | 1.91 | 14.51 | 1.41 | 14.81 | 14.51 | 0.61 | ||
density functional | B1B95 | 2.31 | ||||||||
B3LYP | 10.91 | 3.21 | 10.31 | 3.11 | 10.41 | 10.51 | 0.41 | |||
PBEPBE | 0.21 | |||||||||
Moller Plesset perturbation | MP2 | 0.41 | 1.21 | 0.01 | 1.31 | 1.11 | 1.71 | 1.61 |