IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aCCBr
Species with coordinate aCCBrSpecies | Name |
C2H5Br | Ethyl bromide |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.71 | 0.11 | 0.51 | 0.91 | 0.21 | 0.21 | 0.71 | 0.81 | 0.51 | 0.81 | 0.71 | 0.71 | 0.81 | 0.71 | 0.51 | 0.81 | 0.81 | 0.61 | 0.71 | |
density functional | LSDA | 0.61 | 1.41 | 0.31 | 0.51 | 0.31 | 0.31 | 0.31 | 0.21 | 0.11 | |||||||||||
BLYP | 1.71 | 0.01 | 0.51 | 1.01 | 0.81 | 0.31 | 0.91 | 0.81 | 0.91 | 0.41 | 0.81 | 0.91 | 0.91 | 0.91 | 0.61 | 0.91 | 0.71 | 0.91 | |||
B1B95 | 1.71 | 1.01 | 1.01 | 1.21 | 0.11 | 0.11 | 0.81 | 0.51 | 0.61 | 0.21 | 0.51 | 0.51 | 0.71 | 0.51 | 0.51 | 0.41 | 0.51 | 0.41 | |||
B3LYP | 1.61 | 0.01 | 0.61 | 1.01 | 0.31 | 0.31 | 0.91 | 0.81 | 0.81 | 0.41 | 0.81 | 0.81 | 0.81 | 0.81 | 0.81 | 0.61 | 0.81 | 0.81 | 0.61 | 0.81 | |
B3LYPultrafine | 0.01 | 0.31 | 0.31 | 0.91 | 0.81 | 0.41 | 0.81 | 0.81 | 0.91 | 0.81 | 0.61 | 0.81 | 0.61 | 0.81 | |||||||
B3PW91 | 1.81 | 0.11 | 0.71 | 1.01 | 0.31 | 0.31 | 1.01 | 0.81 | 0.91 | 0.41 | 0.81 | 0.81 | 0.91 | 0.81 | 0.61 | 0.81 | 0.71 | 0.81 | |||
mPW1PW91 | 1.71 | 0.21 | 0.81 | 1.11 | 0.21 | 0.21 | 0.91 | 0.71 | 0.81 | 0.31 | 0.71 | 0.71 | 0.81 | 0.71 | 0.61 | 0.71 | 0.61 | 0.71 | |||
M06-2X | 1.11 | 0.71 | 1.11 | 1.41 | 0.21 | 0.21 | 0.41 | 0.21 | 0.21 | 0.11 | 0.21 | 0.11 | 0.31 | 0.21 | 0.11 | 0.21 | 0.11 | 0.21 | |||
PBEPBE | 1.71 | 0.21 | 0.81 | 1.21 | 0.21 | 0.21 | 0.91 | 0.71 | 0.81 | 0.31 | 0.71 | 0.71 | 0.81 | 0.71 | 0.61 | 0.71 | 0.61 | 0.71 | |||
PBEPBEultrafine | 0.21 | 0.21 | 0.21 | 0.91 | 0.71 | 0.31 | 0.71 | 0.71 | 0.81 | 0.71 | 0.61 | 0.71 | 0.61 | 0.71 | |||||||
PBE1PBE | 1.61 | 0.81 | 0.81 | 1.11 | 0.21 | 0.21 | 0.81 | 0.61 | 0.71 | 0.31 | 0.61 | 0.71 | 0.81 | 0.61 | 0.51 | 0.61 | 0.61 | 0.61 | |||
HSEh1PBE | 1.61 | 0.21 | 0.81 | 1.11 | 0.21 | 0.21 | 0.91 | 0.61 | 0.71 | 0.31 | 0.61 | 0.71 | 0.81 | 0.61 | 0.51 | 0.61 | 0.51 | 0.61 | |||
TPSSh | 1.71 | 0.51 | 1.01 | 1.31 | 0.11 | 0.01 | 0.61 | 0.41 | 0.51 | 0.11 | 0.51 | 0.51 | 0.61 | 0.41 | 0.51 | 0.31 | 0.41 | 0.51 | 0.31 | 0.41 | |
wB97X-D | 1.81 | 0.11 | 0.51 | 0.91 | 0.41 | 0.41 | 0.91 | 0.81 | 0.91 | 0.51 | 0.81 | 0.81 | 0.91 | 0.81 | 0.81 | 0.61 | 0.81 | 0.81 | 0.71 | 0.81 | |
B97D3 | 1.51 | 0.41 | 0.81 | 1.41 | 0.01 | 0.01 | 0.71 | 0.51 | 0.61 | 0.21 | 0.51 | 0.61 | 0.61 | 0.61 | 0.61 | 0.31 | 0.61 | 0.61 | 0.41 | 0.61 | |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.71 | 0.21 | 0.91 | 0.71 | 0.01 | 0.01 | 0.71 | 0.21 | 0.41 | 0.11 | 0.21 | 0.41 | 0.41 | 0.11 | 0.11 | 0.01 | 0.11 | 0.21 | 0.01 | 0.21 |
MP2=FULL | 1.71 | 0.21 | 1.01 | 0.71 | 0.11 | 0.11 | 0.61 | 0.31 | 0.31 | 0.21 | 0.11 | 0.41 | 0.41 | 0.31 | 0.21 | 0.11 | 0.11 | 0.31 | 0.11 | 0.21 | |
MP3 | 0.01 | 0.11 | |||||||||||||||||||
MP3=FULL | 0.01 | 0.61 | |||||||||||||||||||
MP4 | 1.61 | 0.01 | 0.21 | 0.11 | |||||||||||||||||
B2PLYP | 1.61 | 0.01 | 0.71 | 1.01 | 0.31 | 0.11 | 0.71 | 0.61 | 0.61 | 0.21 | 0.51 | 0.61 | 0.71 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | |||
B2PLYP=FULL | 1.61 | 0.01 | 0.71 | 1.01 | 0.11 | 0.11 | 0.71 | 0.61 | 0.61 | 0.11 | 0.51 | 0.61 | 0.71 | 0.51 | 0.31 | 0.51 | 0.41 | 0.41 | |||
B2PLYP=FULLultrafine | 1.61 | 0.01 | 0.71 | 1.01 | 0.11 | 0.11 | 0.81 | 0.61 | 0.61 | 0.11 | 0.51 | 0.61 | 0.61 | 0.51 | 0.31 | 0.51 | 0.41 | 0.41 | |||
Configuration interaction | CID | 0.21 | 0.71 | 0.81 | 0.11 | 0.61 | 0.51 | 0.61 | 0.51 | 0.31 | |||||||||||
CISD | 0.11 | 0.71 | 0.91 | 0.11 | 0.61 | 0.51 | 0.61 | 0.51 | 0.31 | ||||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.61 | 0.01 | 0.91 | 1.01 | 0.11 | 0.01 | 0.61 | 0.41 | 0.41 | 0.01 | 0.31 | 0.51 | 0.41 | 0.31 | 0.11 | 0.11 | 0.11 | |||
QCISD(T) | 0.11 | 0.31 | 0.11 | 0.31 | 0.41 | 0.21 | 0.11 | 0.11 | |||||||||||||
QCISD(T)=FULL | 0.21 | 0.61 | 0.41 | 0.01 | 0.31 | 0.21 | 0.01 | 0.21 | |||||||||||||
Coupled Cluster | CCD | 1.61 | 0.21 | 0.81 | 0.81 | 0.21 | 0.11 | 0.71 | 0.51 | 0.51 | 0.11 | 0.41 | 0.51 | 0.51 | 0.31 | 0.21 | 0.21 | 0.21 | |||
CCSD | 0.01 | 0.01 | 0.71 | 0.41 | 0.41 | 0.01 | 0.31 | 0.51 | 0.51 | 0.31 | 0.11 | 0.11 | |||||||||
CCSD=FULL | 0.11 | 0.11 | 0.31 | 0.41 | 0.51 | 0.21 | 0.01 | 0.11 | |||||||||||||
CCSD(T) | 0.11 | 0.11 | 0.61 | 0.31 | 0.31 | 0.21 | 0.21 | 0.31 | 0.31 | 0.21 | 0.11 | 0.01 | |||||||||
CCSD(T)=FULL | 0.21 | 0.11 | 0.31 | 0.31 | 0.01 | 0.21 | 0.01 | ||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | 0.11 | 0.11 | 0.01 | 0.11 | 0.71 | 0.71 | |||
density functional | LSDA | 0.11 | ||||||||
BLYP | 0.81 | 0.91 | ||||||||
B1B95 | 0.01 | 0.41 | 0.51 | |||||||
B3LYP | 0.01 | 0.11 | 0.01 | 0.01 | 0.81 | 0.81 | ||||
B3LYPultrafine | 0.81 | 0.81 | ||||||||
B3PW91 | 0.71 | 0.81 | ||||||||
mPW1PW91 | 0.61 | 0.71 | ||||||||
M06-2X | 0.11 | 0.21 | ||||||||
PBEPBE | 0.61 | 0.71 | ||||||||
PBEPBEultrafine | 0.61 | 0.71 | ||||||||
PBE1PBE | 0.61 | 0.61 | ||||||||
HSEh1PBE | 0.61 | 0.61 | ||||||||
TPSSh | 0.41 | 0.41 | ||||||||
wB97X-D | 0.01 | 0.01 | 0.01 | 0.11 | 0.81 | 0.81 | ||||
B97D3 | 0.51 | 0.51 | ||||||||
Moller Plesset perturbation | MP2 | 0.21 | 0.21 | 0.11 | 0.01 | 0.01 | 0.11 | |||
MP2=FULL | 0.01 | 0.01 | ||||||||
MP3 | 0.21 | |||||||||
MP4 | 0.11 | |||||||||
MP4=FULL | 0.01 | |||||||||
B2PLYP | 0.41 | 0.51 | ||||||||
B2PLYP=FULL | 0.41 | 0.51 | ||||||||
B2PLYP=FULLultrafine | 0.41 | 0.51 | ||||||||
Configuration interaction | CID | 0.41 | 0.51 | |||||||
CISD | 0.41 | 0.51 | ||||||||
Quadratic configuration interaction | QCISD | 0.21 | 0.31 | |||||||
QCISD(T) | 0.11 | 0.21 | ||||||||
QCISD(T)=FULL | 0.11 | |||||||||
Coupled Cluster | CCD | 0.31 | 0.41 | |||||||
CCSD | 0.21 | 0.31 | ||||||||
CCSD=FULL | 0.21 | 0.21 | ||||||||
CCSD(T) | 0.11 | 0.21 | ||||||||
CCSD(T)=FULL | 0.11 | 0.11 |