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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 | H2CN+ | 9000286 | hydrocyanonium cation | ![]() |
|
b | CNH2+ | 9000317 | N-protonated hydrogen isocyanide | ![]() |
|
c | HCNH+ | 54980119 | N-protonated HCN | ![]() |
semi-empirical | PM3 | 1239.6 a 1169.9 b 893.5 c |
---|---|---|
composite | G1 | NC NC NC |
G2MP2 | NC NC NC |
|
G2 | NC NC NC |
|
G3 | NC NC NC |
|
G3B3 | NC NC NC |
|
G4 | NC NC NC |
|
CBS-Q | 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-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 |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|
ROHF | 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 |
|||||
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 |
||||||||
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 |
||||||
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 NC |
|||
B3LYPultrafine | 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 |
||||||||
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 |
||||||
M06-2X | 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 |
||||||
PBE1PBE | NC NC |
|||||||||||||||||||
TPSSh | NC |
NC |
NC NC |
NC |
||||||||||||||||
wB97X-D | 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 |
||||||||||||
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-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 |
||
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 |
||||
ROMP2 | NC | NC | ||||||||||||||||||
MP3 | NC NC |
|||||||||||||||||||
MP3=FULL | NC |
NC |
||||||||||||||||||
MP4 | NC NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||||
B2PLYP | NC NC |
|||||||||||||||||||
Configuration interaction | CID | 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 |
|||||||||||||||
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-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 |
||||||
QCISD(T) | 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 |
||||||
CCSD | NC NC |
NC NC |
NC NC |
|||||||||||||||||
CCSD(T) | 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 |
||||||||||||||
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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -41567.3 a -41674.4 b -41839.5 c |
-41694.6 a -41783.8 b -41946.1 c |
-41578.7 a -41686.9 b -41848.5 c |
-41711.9 a -41800.3 b -41969.0 c |
NC NC NC |
NC NC NC |
NC NC NC |
||
density functional | B3LYP | -42625.3 a -42711.8 b -42911.2 c |
-42784.6 b -42970.0 c |
-42640.5 a -42726.7 b -42920.7 c |
-42802.4 b -42991.1 c |
NC NC NC |
NC NC NC |
NC NC |
||
PBEPBE | NC NC |
|||||||||
Moller Plesset perturbation | MP2 | -41965.7 a -42080.4 b -42330.2 c |
-42408.5 b -42639.2 c |
-42137.7 b -42389.3 c |
-42466.1 b -42700.2 c |
NC NC |
NC NC |
NC NC |