IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aONCl
Species with coordinate aONClSpecies | Name |
ClNO | Nitrosyl chloride |
ClNO2 | Nitryl chloride |
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(T+d)Z | aug-cc-pV(T+d)Z | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.33 | 0.83 | 0.73 | 0.23 | 0.43 | 0.43 | 0.31 | 0.23 | 0.23 | 0.33 | 0.33 | 0.23 | 0.33 | 0.33 | 0.31 | 0.33 | 0.33 | 0.21 | 0.33 | 0.21 | 0.21 | 0.41 | 0.33 |
density functional | LSDA | 1.03 | 1.93 | 1.53 | 1.63 | 1.23 | 1.23 | 1.03 | 1.53 | 1.53 | 1.23 | 1.53 | 1.33 | 1.13 | 1.11 | 1.11 | ||||||||
BLYP | 0.73 | 1.93 | 1.53 | 1.63 | 1.23 | 1.43 | 1.33 | 1.83 | 1.83 | 1.53 | 1.51 | 1.71 | 1.73 | 1.53 | 1.43 | 1.41 | 1.41 | 1.41 | 1.31 | 1.41 | ||||
B1B95 | 0.93 | 0.31 | 0.93 | 1.13 | 0.83 | 0.83 | 0.73 | 1.23 | 1.23 | 0.93 | 0.61 | 0.81 | 1.23 | 0.83 | 0.83 | 1.03 | 0.51 | 0.61 | 0.41 | 0.51 | ||||
B3LYP | 0.83 | 1.63 | 1.13 | 1.23 | 0.93 | 0.93 | 0.83 | 1.33 | 0.81 | 1.13 | 0.93 | 1.13 | 1.33 | 1.03 | 0.81 | 0.93 | 1.03 | 0.91 | 1.03 | 0.81 | 0.81 | 0.71 | 0.81 | |
B3LYPultrafine | 0.21 | 0.93 | 0.61 | 0.83 | 0.81 | 0.61 | 0.91 | 1.11 | 0.61 | 1.03 | 0.71 | 0.53 | 0.81 | 0.81 | 0.71 | 0.81 | ||||||||
B3PW91 | 1.11 | 1.53 | 1.03 | 1.13 | 0.93 | 0.93 | 0.83 | 1.23 | 0.91 | 1.03 | 0.81 | 1.11 | 1.23 | 1.03 | 0.93 | 1.03 | 0.81 | 0.81 | 0.61 | 0.81 | ||||
mPW1PW91 | 1.31 | 1.53 | 0.11 | 1.03 | 0.83 | 0.83 | 0.73 | 1.13 | 1.13 | 0.93 | 0.71 | 0.91 | 1.13 | 0.93 | 0.83 | 0.71 | 0.71 | 0.71 | 0.51 | 0.71 | ||||
M06-2X | 2.01 | 1.31 | 0.63 | 0.01 | 0.53 | 0.31 | 0.11 | 0.11 | 0.11 | 1.03 | 0.11 | 0.11 | 0.31 | 0.93 | 0.31 | 0.83 | 0.01 | 0.01 | 0.31 | 0.11 | ||||
PBEPBE | 0.61 | 1.93 | 0.41 | 1.31 | 1.43 | 1.43 | 1.23 | 1.73 | 1.73 | 1.53 | 1.31 | 1.61 | 1.73 | 1.43 | 1.01 | 1.43 | 1.21 | 1.31 | 1.11 | 1.21 | ||||
PBEPBEultrafine | 0.21 | 1.43 | 1.01 | 1.11 | 1.31 | 0.91 | 1.31 | 1.61 | 1.01 | 1.11 | 1.01 | 1.21 | 1.21 | 1.31 | 1.11 | 1.21 | ||||||||
PBE1PBE | 1.31 | 0.21 | 0.21 | 0.71 | 0.83 | 0.41 | 0.61 | 0.61 | 0.61 | 0.41 | 0.71 | 0.91 | 0.41 | 0.61 | 0.51 | 0.61 | 0.71 | 0.71 | 0.51 | 0.61 | ||||
HSEh1PBE | 1.21 | 1.53 | 0.11 | 0.71 | 0.83 | 0.41 | 0.73 | 0.71 | 0.71 | 0.41 | 0.71 | 0.91 | 0.51 | 0.93 | 0.51 | 0.71 | 0.71 | 0.71 | 0.51 | 0.71 | ||||
TPSSh | 1.01 | 0.01 | 0.11 | 1.01 | 1.13 | 0.71 | 1.03 | 1.01 | 1.01 | 1.23 | 0.91 | 1.21 | 0.81 | 1.13 | 0.81 | 0.71 | 0.91 | 0.91 | 0.91 | 0.91 | 0.71 | 0.91 | ||
wB97X-D | 1.71 | 0.81 | 1.53 | 0.21 | 0.93 | 0.11 | 0.83 | 0.21 | 0.93 | 0.11 | 0.41 | 0.83 | 0.83 | 0.93 | 0.31 | 0.11 | 0.93 | 0.31 | 0.31 | 0.31 | 0.11 | 0.31 | ||
B97D3 | 0.71 | 1.73 | 0.51 | 1.21 | 1.23 | 1.01 | 1.23 | 1.31 | 1.23 | 1.01 | 1.23 | 1.63 | 1.11 | 1.23 | 1.21 | 1.11 | 1.53 | 1.31 | 1.31 | 1.31 | 1.11 | 1.31 | ||
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(T+d)Z | aug-cc-pV(T+d)Z | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2.21 | 2.23 | 1.73 | 1.93 | 1.43 | 1.13 | 0.93 | 1.43 | 1.73 | 1.63 | 0.61 | 1.23 | 1.93 | 1.43 | 0.31 | 1.43 | 1.43 | 0.41 | 1.23 | 0.41 | 0.41 | 0.41 | 0.41 |
MP2=FULL | 2.21 | 2.23 | 0.01 | 0.81 | 1.43 | 1.13 | 0.93 | 1.73 | 1.01 | 1.73 | 0.71 | 0.91 | 1.93 | 1.53 | 0.41 | 1.43 | 1.43 | 0.41 | 1.23 | 0.51 | 0.41 | 0.51 | 0.51 | |
MP3 | 0.23 | 0.73 | 0.21 | 0.21 | ||||||||||||||||||||
MP3=FULL | 0.73 | 0.73 | 0.11 | 0.21 | ||||||||||||||||||||
MP4 | 1.53 | 0.61 | 0.71 | 0.61 | ||||||||||||||||||||
MP4=FULL | 0.61 | 0.61 | ||||||||||||||||||||||
B2PLYP | 1.41 | 0.01 | 0.01 | 1.01 | 1.13 | 0.61 | 0.81 | 0.91 | 0.91 | 1.23 | 0.81 | 1.11 | 0.61 | 1.13 | 0.61 | 1.13 | 0.71 | 0.71 | 0.61 | 0.71 | ||||
B2PLYP=FULL | 1.41 | 0.01 | 0.01 | 1.01 | 0.61 | 0.61 | 0.81 | 0.91 | 0.91 | 0.51 | 0.81 | 1.11 | 0.61 | 0.71 | 0.61 | 0.71 | 0.71 | 0.71 | 0.61 | 0.71 | ||||
B2PLYP=FULLultrafine | 1.41 | 0.01 | 0.01 | 1.01 | 0.61 | 0.61 | 0.81 | 0.91 | 0.91 | 0.51 | 0.81 | 1.11 | 0.61 | 0.71 | 0.61 | 0.71 | 0.71 | 0.71 | 0.61 | 0.71 | ||||
Configuration interaction | CID | 1.11 | 0.91 | 0.11 | 0.13 | 0.01 | 0.01 | 0.41 | 0.21 | 0.11 | 0.11 | 0.31 | 0.21 | |||||||||||
CISD | 1.01 | 0.91 | 0.11 | 0.13 | 0.01 | 0.01 | 0.31 | 0.21 | 0.11 | 0.11 | 0.21 | 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(T+d)Z | aug-cc-pV(T+d)Z | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.33 | 1.01 | 0.21 | 0.93 | 0.11 | 0.11 | 0.53 | 0.53 | 1.13 | 0.11 | 0.11 | 0.21 | 0.93 | 0.21 | 0.83 | 0.11 | 0.11 | 0.21 | 0.11 | ||||
QCISD(T) | 0.31 | 0.61 | 0.31 | 0.51 | 0.21 | 0.21 | 0.21 | 0.21 | 0.21 | 0.21 | 0.21 | 0.21 | ||||||||||||
QCISD(T)=FULL | 0.31 | 0.41 | 0.41 | 0.21 | 0.21 | 0.11 | 0.21 | 0.21 | 0.11 | 0.21 | 0.21 | 0.21 | 0.31 | |||||||||||
Coupled Cluster | CCD | 1.21 | 1.11 | 0.11 | 0.83 | 0.21 | 0.11 | 0.01 | 0.01 | 0.41 | 0.01 | 0.01 | 0.41 | 0.31 | 0.31 | 0.21 | 0.21 | 0.21 | 0.31 | 0.21 | ||||
CCSD | 0.83 | 0.21 | 0.01 | 0.11 | 0.11 | 1.13 | 0.01 | 0.11 | 0.31 | 0.93 | 0.21 | 0.31 | 0.83 | 0.21 | 0.11 | 0.11 | 0.21 | 0.11 | ||||||
CCSD=FULL | 0.83 | 1.13 | 0.11 | 0.11 | 0.31 | 0.93 | 0.21 | 0.21 | 0.83 | 0.11 | 0.11 | 0.21 | 0.11 | |||||||||||
CCSD(T) | 0.53 | 0.21 | 0.31 | 0.41 | 0.41 | 0.11 | 0.21 | 0.31 | 0.11 | 0.11 | 0.01 | 0.11 | 0.11 | 0.01 | 0.11 | 0.11 | 0.11 | 0.11 | ||||||
CCSD(T)=FULL | 0.21 | 0.31 | 0.41 | 0.01 | 0.11 | 0.11 | 0.11 | 0.11 | 0.11 | 0.21 | 0.11 | 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-pV(T+d)Z | aug-cc-pV(T+d)Z | 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 | 0.93 | 0.53 | 0.83 | 0.43 | 0.53 | 0.63 | 0.43 | ||
density functional | BLYP | 1.41 | ||||||||
B1B95 | 0.73 | 0.53 | 0.61 | |||||||
B3LYP | 0.83 | 0.63 | 0.83 | 0.63 | 1.03 | 1.13 | 0.93 | |||
B3LYPultrafine | 0.91 | |||||||||
B3PW91 | 0.81 | |||||||||
mPW1PW91 | 0.71 | |||||||||
M06-2X | 0.11 | |||||||||
PBEPBE | 1.33 | |||||||||
PBEPBEultrafine | 1.31 | |||||||||
PBE1PBE | 0.71 | |||||||||
HSEh1PBE | 0.71 | |||||||||
TPSSh | 0.91 | |||||||||
wB97X-D | 0.71 | 0.11 | 0.61 | 0.21 | 0.71 | 0.81 | 0.41 | |||
B97D3 | 1.31 | |||||||||
Moller Plesset perturbation | MP2 | 0.83 | 0.73 | 1.03 | 0.73 | 1.23 | 1.23 | 1.43 | ||
MP2=FULL | 0.51 | |||||||||
B2PLYP | 0.81 | |||||||||
B2PLYP=FULL | 0.81 | |||||||||
B2PLYP=FULLultrafine | 0.81 | |||||||||
Configuration interaction | CID | 0.11 | ||||||||
CISD | 0.11 | |||||||||
Quadratic configuration interaction | QCISD | 0.01 | ||||||||
QCISD(T) | 0.21 | |||||||||
QCISD(T)=FULL | 0.21 | |||||||||
Coupled Cluster | CCD | 0.11 | ||||||||
CCSD | 0.01 | |||||||||
CCSD=FULL | 0.11 | |||||||||
CCSD(T) | 0.21 | |||||||||
CCSD(T)=FULL | 0.21 |