IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aHNB
Species with coordinate aHNBSpecies | Name |
B3N3H6 | borazine |
BH3NH3 | borane ammonia |
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 | 0.89 | 1.39 | 1.39 | 1.49 | 0.69 | 0.69 | 0.69 | 0.69 | 0.69 | 0.69 | 0.33 | 0.69 | 0.69 | 0.69 | 0.69 | 0.69 | 0.69 | 0.69 | 0.13 | 0.69 |
density functional | LSDA | 1.29 | 1.29 | 1.29 | 1.39 | 0.89 | 0.89 | 0.89 | 0.89 | 0.89 | 0.99 | 0.13 | 0.99 | 0.89 | 0.99 | 0.03 | |||||
BLYP | 1.59 | 1.19 | 1.19 | 1.29 | 0.59 | 0.99 | 0.99 | 0.99 | 0.99 | 1.09 | 0.33 | 0.43 | 1.19 | 0.99 | 0.43 | 0.33 | 0.53 | 0.33 | |||
B1B95 | 1.29 | 1.29 | 1.29 | 1.39 | 0.89 | 0.89 | 0.89 | 0.79 | 0.89 | 0.89 | 0.03 | 0.13 | 0.99 | 0.89 | 0.89 | 0.89 | 0.23 | 0.03 | |||
B3LYP | 1.39 | 1.19 | 1.19 | 1.39 | 0.89 | 0.89 | 0.89 | 0.89 | 0.89 | 0.99 | 0.13 | 0.89 | 0.99 | 0.89 | 0.89 | 0.89 | 0.89 | 0.03 | 0.23 | 0.13 | |
B3LYPultrafine | 1.43 | 0.89 | 0.13 | 0.13 | 0.13 | 0.23 | 0.13 | 0.23 | 0.73 | 0.13 | 0.23 | 0.79 | 0.23 | 0.13 | |||||||
B3PW91 | 1.29 | 1.29 | 1.29 | 1.39 | 0.79 | 0.79 | 0.89 | 0.79 | 0.89 | 0.89 | 0.03 | 0.13 | 0.99 | 0.89 | 0.23 | 0.03 | 0.23 | 0.03 | |||
mPW1PW91 | 1.29 | 1.29 | 1.29 | 1.39 | 0.79 | 0.79 | 0.89 | 0.79 | 0.79 | 0.89 | 0.03 | 0.03 | 0.89 | 0.89 | 0.13 | 0.03 | 0.23 | 0.03 | |||
M06-2X | 0.83 | 1.63 | 1.29 | 2.03 | 0.79 | 0.23 | 0.23 | 0.03 | 0.03 | 0.23 | 0.13 | 0.03 | 0.33 | 0.13 | 0.13 | 0.13 | 0.13 | 0.13 | |||
PBEPBE | 1.59 | 1.19 | 1.19 | 1.29 | 0.99 | 0.99 | 0.99 | 0.89 | 0.99 | 1.09 | 0.23 | 0.33 | 1.19 | 0.99 | 0.43 | 0.23 | 0.43 | 0.23 | |||
PBEPBEultrafine | 1.13 | 0.43 | 0.33 | 0.33 | 0.33 | 0.33 | 0.23 | 0.33 | 0.93 | 0.23 | 0.43 | 0.23 | 0.43 | 0.23 | |||||||
PBE1PBE | 1.23 | 1.53 | 1.53 | 1.83 | 0.79 | 0.13 | 0.03 | 0.03 | 0.13 | 0.03 | 0.03 | 0.03 | 0.63 | 0.03 | 0.13 | 0.03 | 0.23 | 0.03 | |||
HSEh1PBE | 1.23 | 1.29 | 1.53 | 1.83 | 0.79 | 0.03 | 0.89 | 0.03 | 0.13 | 0.03 | 0.03 | 0.13 | 0.63 | 0.89 | 0.13 | 0.03 | 0.23 | 0.03 | |||
TPSSh | 1.53 | 1.23 | 1.23 | 1.53 | 0.49 | 0.23 | 0.49 | 0.23 | 0.33 | 0.59 | 0.23 | 0.33 | 0.83 | 0.59 | 0.23 | 0.43 | 0.23 | 0.23 | 0.43 | 0.23 | |
wB97X-D | 1.03 | 1.93 | 1.19 | 2.03 | 0.49 | 0.23 | 0.49 | 0.13 | 0.49 | 0.13 | 0.13 | 0.49 | 0.49 | 0.49 | 0.23 | 0.03 | 0.49 | 0.23 | 0.03 | 0.23 | |
B97D3 | 1.83 | 0.89 | 1.23 | 1.63 | 0.49 | 0.23 | 0.49 | 0.23 | 0.49 | 0.33 | 0.49 | 0.99 | 0.93 | 0.49 | 0.13 | 0.43 | 0.99 | 0.43 | 0.13 | ||
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 | 1.39 | 1.29 | 1.29 | 1.39 | 0.49 | 0.89 | 0.99 | 0.49 | 0.89 | 0.89 | 0.13 | 0.89 | 0.99 | 0.89 | 0.03 | 0.99 | 0.03 | 0.03 | 0.33 | 0.03 |
MP2=FULL | 1.39 | 1.29 | 1.29 | 1.39 | 0.89 | 0.89 | 0.89 | 0.89 | 0.89 | 0.89 | 0.03 | 0.23 | 0.99 | 0.89 | 0.03 | 0.99 | 0.13 | 0.03 | 0.33 | 0.13 | |
MP3 | 0.79 | 0.49 | 0.23 | 0.53 | 0.03 | ||||||||||||||||
MP3=FULL | 1.43 | 1.43 | 1.63 | 0.49 | 0.03 | 0.49 | 0.33 | 0.03 | 0.13 | 0.23 | 0.53 | 0.13 | 0.13 | 0.23 | |||||||
MP4 | 1.33 | 0.89 | 0.23 | 0.33 | 0.63 | 0.13 | 0.23 | 0.03 | |||||||||||||
MP4=FULL | 1.33 | 0.23 | 0.13 | 0.63 | 0.03 | 0.23 | 0.13 | ||||||||||||||
B2PLYP | 1.33 | 1.53 | 1.53 | 1.83 | 0.89 | 0.03 | 0.13 | 0.03 | 0.13 | 0.13 | 0.03 | 0.13 | 0.63 | 0.49 | 0.23 | 0.03 | 0.23 | 0.03 | |||
B2PLYP=FULL | 1.33 | 1.53 | 1.53 | 1.83 | 0.23 | 0.03 | 0.13 | 0.03 | 0.13 | 0.13 | 0.03 | 0.13 | 0.63 | 0.03 | 0.23 | 0.03 | 0.23 | 0.03 | |||
B2PLYP=FULLultrafine | 1.33 | 1.53 | 1.53 | 1.83 | 0.23 | 0.03 | 0.13 | 0.03 | 0.13 | 0.13 | 0.03 | 0.13 | 0.63 | 0.03 | 0.23 | 0.03 | 0.23 | 0.03 | |||
Configuration interaction | CID | 1.19 | 1.19 | 1.29 | 0.79 | 0.69 | |||||||||||||||
CISD | 1.19 | 1.19 | 1.29 | 0.79 | 0.69 | ||||||||||||||||
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 | 1.19 | 1.19 | 1.29 | 0.89 | 0.89 | 0.89 | 0.79 | 0.13 | 0.13 | 0.23 | 0.89 | 0.03 | 0.23 | 0.03 | ||||||
QCISD(T) | 0.23 | 0.23 | 0.33 | 0.63 | 0.13 | 0.23 | 0.03 | ||||||||||||||
Coupled Cluster | CCD | 1.19 | 1.19 | 1.29 | 0.79 | 0.79 | 0.89 | 0.79 | 0.13 | 0.13 | 0.23 | 0.89 | 0.03 | 0.23 | 0.03 | ||||||
CCSD | 0.23 | 0.13 | 0.23 | 0.53 | 0.03 | 0.23 | 0.03 | ||||||||||||||
CCSD=FULL | 0.23 | 0.23 | 0.13 | 0.03 | 0.23 | 0.13 | |||||||||||||||
CCSD(T) | 0.23 | 0.13 | 0.23 | 0.33 | 0.63 | 0.13 | 0.03 | 0.23 | 0.03 | 0.03 | |||||||||||
CCSD(T)=FULL | 0.23 | 0.33 | 0.63 | 0.13 | 0.03 | 0.23 | 0.13 | 0.03 | |||||||||||||
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 | 1.59 | 0.69 | 1.39 | 0.69 | 1.59 | 1.59 | 0.49 | ||
density functional | BLYP | 0.33 | ||||||||
B1B95 | 0.03 | |||||||||
B3LYP | 1.49 | 0.89 | 1.29 | 0.89 | 1.49 | 1.49 | 0.49 | |||
B3LYPultrafine | 0.13 | |||||||||
B3PW91 | 0.03 | |||||||||
mPW1PW91 | 0.03 | |||||||||
M06-2X | 0.13 | |||||||||
PBEPBE | 0.49 | |||||||||
PBEPBEultrafine | 0.23 | |||||||||
PBE1PBE | 0.03 | |||||||||
HSEh1PBE | 0.03 | |||||||||
TPSSh | 0.23 | |||||||||
wB97X-D | 2.43 | 0.53 | 2.03 | 0.23 | 2.53 | 2.53 | 0.23 | |||
B97D3 | 0.23 | |||||||||
Moller Plesset perturbation | MP2 | 1.39 | 0.99 | 1.19 | 0.99 | 1.29 | 1.29 | 0.49 | ||
MP2=FULL | 0.03 | |||||||||
B2PLYP | 0.03 | |||||||||
B2PLYP=FULL | 0.03 | |||||||||
B2PLYP=FULLultrafine | 0.03 |