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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | HBHHBH | 9000348 | Diborane(4) C2V | ![]() |
|
b | B2H4 | 18099451 | Diborane(4) D2d | ![]() |
semi-empirical | AM1 | 205.5 a |
---|---|---|
PM3 | 240.3 a | |
PM6 | 376.4 a | |
composite | G1 | NC NC |
G2MP2 | NC NC |
|
G2 | NC NC |
|
G3 | NC NC |
|
G3B3 | NC NC |
|
G3MP2 | NC |
|
G4 | NC NC |
|
CBS-Q | NC NC |
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 | NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
||
BLYP | NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||
B1B95 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
||||
B3LYP | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|
B3LYPultrafine | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||||||
B3PW91 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||
mPW1PW91 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||
M06-2X | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
||||
PBEPBE | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||
PBEPBEultrafine | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||||||
PBE1PBE | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||
HSEh1PBE | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||
TPSSh | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|
wB97X-D | NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|
B97D3 | NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
||
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 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC |
MP2=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC |
|
MP3 | NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||||||||||||
MP3=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
||||
MP4 | NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
||||||||||
MP4=FULL | NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
||||||||||||
B2PLYP | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||
B2PLYP=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||
Configuration interaction | CID | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC |
NC |
NC |
||||||||||
CISD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||
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 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC |
NC |
|||
QCISD(T) | NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||||||||||
QCISD(T)=FULL | NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
|||||||||||
QCISD(TQ) | NC NC |
NC NC |
NC |
NC NC |
NC | NC NC |
|||||||||||||||
QCISD(TQ)=FULL | NC NC |
NC NC |
NC |
NC NC |
NC NC |
||||||||||||||||
Coupled Cluster | CCD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
||||
CCSD | NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
|||||||||||
CCSD=FULL | NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
||||||||||
CCSD(T) | NC NC |
NC NC |
NC |
NC NC |
NC |
NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
|||||
CCSD(T)=FULL | NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
|||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -19914.2 b |
-19852.3 a -19963.3 b |
-19937.0 b |
-19900.8 a -19992.1 b |
NC |
NC |
NC NC |
||
density functional | LSDA | NC |
||||||||
BLYP | NC |
|||||||||
B1B95 | NC |
|||||||||
B3LYP | -20575.7 a -20651.2 b |
-20629.3 a -20679.2 b |
-20613.3 a -20674.9 b |
-20672.4 a -20710.5 b |
NC NC |
NC NC |
NC NC |
|||
B3LYPultrafine | NC |
|||||||||
B3PW91 | NC |
|||||||||
mPW1PW91 | NC |
|||||||||
M06-2X | NC |
|||||||||
PBEPBE | NC NC |
|||||||||
PBEPBEultrafine | NC |
|||||||||
PBE1PBE | NC |
|||||||||
HSEh1PBE | NC |
|||||||||
TPSSh | NC |
|||||||||
wB97X-D | -20592.4 a -20665.2 b |
-20647.4 a -20691.9 b |
-20633.7 a -20689.6 b |
-20692.9 a -20723.0 b |
NC NC |
NC NC |
NC |
|||
Moller Plesset perturbation | MP2 | -20065.5 a -20142.8 b |
-20260.0 a -20299.5 b |
-20139.5 a -20193.2 b |
-20335.8 a -20355.9 b |
NC NC |
NC NC |
NC NC |
||
MP2=FULL | NC |
|||||||||
MP3 | NC |
|||||||||
MP3=FULL | NC |
|||||||||
MP4 | NC |
|||||||||
MP4=FULL | NC |
|||||||||
B2PLYP | NC |
|||||||||
B2PLYP=FULL | NC |
|||||||||
Configuration interaction | CID | NC |
||||||||
CISD | NC |
|||||||||
Quadratic configuration interaction | QCISD | NC |
||||||||
QCISD(T) | NC |
|||||||||
QCISD(T)=FULL | NC |
|||||||||
QCISD(TQ) | NC |
|||||||||
Coupled Cluster | CCD | NC |
||||||||
CCSD | NC |
|||||||||
CCSD=FULL | NC |
|||||||||
CCSD(T) | NC |
|||||||||
CCSD(T)=FULL | NC |