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 | C2H4N4 | 4076362 | 1H-Tetrazole, 5-methyl- | 0.0 | |
b | C2H4N4 | 16681779 | 1H-Tetrazole, 1-methyl- | 42.2 | |
c | C2H4N4 | 16681780 | 2H-Tetrazole, 2-methyl- | 47.7 |
semi-empirical | AM1 | 0.0 a 56.6 b 74.9 c |
---|---|---|
PM3 | 0.0 a -156.1 b -146.9 c |
|
PM6 | 326.7 b |
|
MNDOd | 0.0 a 37.8 b 50.2 c |
|
composite | G1 | 0.0 a 28.6 b 12.8 c |
G2MP2 | 0.0 a 28.2 b 13.4 c |
|
G2 | 0.0 a 28.7 b 14.1 c |
|
G3 | 0.0 a 30.4 b 15.7 c |
|
G3B3 | 0.0 a 30.1 b 16.3 c |
|
G3MP2 | 0.0 a 30.0 b 15.2 c |
|
G4 | 0.0 a -169.8 b 14.8 c |
|
molecular mechanics | MM3 | 0.0 a 39.6 b |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 15.7 b 10.0 c |
0.0 a 29.6 c |
0.0 a 29.6 c |
0.0 a 26.9 c |
0.0 a 26.1 b 12.0 c |
0.0 a 17.9 c |
0.0 a 32.4 b 17.8 c |
0.0 a 13.4 c |
0.0 a 31.4 b 16.5 c |
0.0 a 31.6 b 19.0 c |
0.0 a 32.1 b 19.1 c |
0.0 a 31.8 b 17.9 c |
0.0 a 15.0 c |
0.0 a 18.9 c |
0.0 a 20.9 c |
0.0 a 19.8 c |
0.0 a 32.1 b 18.9 c |
0.0 a 32.2 b 19.8 c |
density functional | LSDA | 0.0 a 13.8 b 5.4 c |
0.0 a 34.3 b 22.8 c |
0.0 a 34.3 b 22.8 c |
0.0 a 35.2 b 17.4 c |
0.0 a 25.1 b 5.1 c |
0.0 a 30.2 b 10.4 c |
0.0 a 33.2 b 12.1 c |
0.0 a 30.3 b 8.7 c |
0.0 a 33.1 b 11.8 c |
0.0 a 29.7 b 11.3 c |
0.0 a 30.5 b 9.3 c |
0.0 a 33.4 b 13.7 c |
0.0 a 33.6 b 14.3 c |
0.0 a 33.4 b 13.7 c |
||||
BLYP | 0.0 a 6.4 b 0.4 c |
0.0 a 25.3 b 18.8 c |
NC |
0.0 a 16.8 c |
0.0 a 4.4 c |
0.0 a 9.7 c |
0.0 a 11.5 c |
0.0 a 27.4 b 10.9 c |
0.0 a 24.3 b 10.5 c |
0.0 a 9.0 c |
0.0 a 12.7 c |
0.0 a 29.2 b 14.6 c |
0.0 a 25.4 b 12.7 c |
||||||
B1B95 | 0.0 a 13.1 b 5.1 c |
0.0 a 31.5 b 23.1 c |
0.0 a 31.5 b 23.1 c |
0.0 a 34.3 b 19.2 c |
0.0 a 25.2 b 6.7 c |
0.0 a 30.3 b 12.1 c |
0.0 a 31.8 b 13.0 c |
0.0 a 28.2 b 9.1 c |
0.0 a 31.2 b 12.2 c |
0.0 a 29.8 b 13.1 c |
0.0 a 30.3 b 10.7 c |
0.0 a 31.9 b 14.4 c |
0.0 a 33.5 b 16.1 c |
0.0 a 31.9 b 14.4 c |
|||||
B3LYP | 0.0 a 9.9 b 3.1 c |
0.0 a 28.7 b 21.2 c |
0.0 a 21.2 c |
0.0 a 18.4 c |
0.0 a 22.5 b 5.5 c |
0.0 a 27.8 b 10.9 c |
0.0 a 12.2 c |
0.0 a 8.5 c |
0.0 a 29.3 b 11.5 c |
0.0 a 11.8 c |
0.0 a 29.9 b 14.1 c |
0.0 a 29.7 b 12.2 c |
0.0 a 28.2 b 9.9 c |
0.0 a 13.5 c |
0.0 a 31.1 b 15.2 c |
0.0 a 30.2 b 14.8 c |
0.0 a 29.8 b 13.5 c |
||
B3LYPultrafine | 0.0 a 22.5 b 5.5 c |
0.0 a 30.2 b 14.9 c |
|||||||||||||||||
B3PW91 | 0.0 a 13.3 b 5.3 c |
0.0 a 24.9 c |
0.0 a 24.9 c |
0.0 a 20.2 c |
0.0 a 7.5 c |
0.0 a 13.1 c |
0.0 a 32.4 b 13.8 c |
0.0 a 9.9 c |
0.0 a 31.8 b 13.1 c |
0.0 a 30.4 b 14.0 c |
0.0 a 11.5 c |
0.0 a 15.3 c |
0.0 a 33.4 b 16.5 c |
0.0 a 32.5 b 15.4 c |
|||||
mPW1PW91 | 0.0 a 14.0 b 5.8 c |
0.0 a 25.0 c |
0.0 a 33.5 b 25.1 c |
0.0 a 35.6 b 20.5 c |
0.0 a 7.7 c |
0.0 a 13.3 c |
0.0 a 14.1 c |
0.0 a 10.0 c |
0.0 a 32.2 b 13.3 c |
0.0 a 31.0 b 14.3 c |
0.0 a 11.5 c |
0.0 a 38.0 b 15.6 c |
0.0 a 34.0 b 16.8 c |
0.0 a 38.0 b 15.6 c |
|||||
M06-2X | 0.0 a 22.3 c |
0.0 a 5.5 c |
|||||||||||||||||
PBEPBE | 0.0 a 11.0 b 3.2 c |
0.0 a 30.3 b 22.3 c |
0.0 a 30.3 b 22.3 c |
0.0 a 33.1 b 19.2 c |
0.0 a 24.0 b 6.8 c |
0.0 a 29.3 b 12.3 c |
0.0 a 31.7 b 13.7 c |
0.0 a 28.0 b 9.7 c |
0.0 a 31.0 b 12.9 c |
0.0 a 28.8 b 13.1 c |
0.0 a 29.4 b 11.0 c |
0.0 a 31.6 b 15.0 c |
0.0 a 32.8 b 16.4 c |
0.0 a 31.6 b 15.0 c |
|||||
PBEPBEultrafine | 0.0 a 24.0 b 6.8 c |
||||||||||||||||||
PBE1PBE | 0.0 a 8.0 c |
||||||||||||||||||
HSEh1PBE | 0.0 a 25.1 c |
0.0 a 7.7 c |
0.0 a 33.1 b 14.2 c |
0.0 a 33.2 b 15.6 c |
|||||||||||||||
TPSSh | 0.0 a 1.5 c |
0.0 a 7.4 c |
0.0 a 7.6 c |
0.0 a 9.3 c |
|||||||||||||||
wB97X-D | 0.0 a 27.3 c |
c |
c |
0.0 a 13.3 c |
c |
c |
c |
c |
|||||||||||
B97D3 | 0.0 a 22.9 c |
0.0 a 5.9 c |
0.0 a 12.5 c |
0.0 a 12.0 c |
0.0 a 14.6 c |
0.0 a 13.0 c |
0.0 a 14.0 c |
0.0 a 15.5 c |
|||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 3.5 b -4.8 c |
0.0 a 18.0 c |
0.0 a 18.0 c |
0.0 a 15.1 c |
0.0 a -0.9 c |
0.0 a 2.6 c |
0.0 a 2.3 c |
0.0 a 4.0 c |
0.0 a 25.8 b 3.8 c |
0.0 a 1.0 c |
0.0 a 25.9 b 1.5 c |
b c |
NC |
NC |
||||
MP2=FULL | NC |
NC |
NC |
0.0 a 21.5 b -0.9 c |
NC |
NC |
0.0 a 2.7 c |
0.0 a 4.3 c |
NC |
NC |
NC |
||||||||
MP3 | 0.0 a 10.2 c |
||||||||||||||||||
MP3=FULL | 0.0 a 26.9 b 10.1 c |
0.0 a 13.2 c |
|||||||||||||||||
MP4 | NC |
||||||||||||||||||
B2PLYP | 0.0 a 4.4 c |
0.0 a 29.0 b 11.7 c |
|||||||||||||||||
Configuration interaction | CID | NC |
NC |
NC |
|||||||||||||||
CISD | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC |
NC |
NC |
NC |
NC |
|||||||||||||
Coupled Cluster | CCD | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 21.6 c |
0.0 a 10.0 c |
0.0 a 26.2 c |
0.0 a 12.8 c |
0.0 a 30.3 c |
0.0 a 30.6 c |
0.0 a 32.5 b 19.6 c |
||
density functional | B1B95 | 0.0 a 35.0 b 16.6 c |
0.0 a 25.1 b 5.5 c |
|||||||
B3LYP | 0.0 a 15.6 c |
0.0 a 4.5 c |
0.0 a 17.4 c |
0.0 a 6.2 c |
0.0 a 20.9 c |
0.0 a 20.9 c |
0.0 a 30.3 b 14.3 c |
|||
PBEPBE | 0.0 a 15.7 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 8.2 c |
0.0 a -3.0 c |
0.0 a 10.1 c |
NC |
0.0 a 13.6 c |
0.0 a 13.7 c |
0.0 a 27.3 b 5.1 c |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 29.6 b 93.4 c |
0.0 a 28.0 b 81.8 c |
0.0 a 28.0 b 81.8 c |
|
MP2FC// B3LYP/6-31G* | 0.0 a 26.4 b 1.4 c |
||||
MP2FC// MP2FC/6-31G* | 0.0 a | 0.0 a 27.3 b 5.9 c |
0.0 a | ||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 31.4 b |
0.0 a 31.4 b |
||
CCSD(T)// HF/6-31G* | 0.0 a 30.4 b |
0.0 a 30.4 b |