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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 | CH3NHNHCH3 | 540738 | dimethyl hydrazine | ![]() |
|
b | C2H8N2 | 107153 | Ethylenediamine | 0.0 | ![]() |
semi-empirical | AM1 | 0.0 b |
---|---|---|
PM3 | 374.9 a 0.0 b |
|
composite | G1 | 110.4 a 0.0 b |
G2MP2 | 111.5 a 0.0 b |
|
G2 | 65.9 a 0.0 b |
|
G3 | 68.3 a 0.0 b |
|
G3B3 | 67.3 a 0.0 b |
|
G3MP2 | 115.4 a 0.0 b |
|
G4 | 65.4 a 0.0 b |
|
CBS-Q | 378.0 a 0.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 42.8 a 0.0 b |
102.6 a 0.0 b |
102.6 a 0.0 b |
118.4 a 0.0 b |
99.9 a 0.0 b |
111.6 a 0.0 b |
117.4 a 0.0 b |
102.9 a 0.0 b |
113.3 a 0.0 b |
110.7 a 0.0 b |
0.0 b |
116.1 a 0.0 b |
111.3 a 0.0 b |
115.6 a 0.0 b |
NC | 120.4 a 0.0 b |
117.7 a 0.0 b |
NC | 0.0 b |
117.7 a 0.0 b |
density functional | LSDA | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
BLYP | NC | 72.7 a 0.0 b |
72.7 a 0.0 b |
86.2 a 0.0 b |
80.0 a 0.0 b |
90.7 a 0.0 b |
99.7 a 0.0 b |
88.1 a 0.0 b |
97.3 a 0.0 b |
92.1 a 0.0 b |
92.9 a 0.0 b |
100.9 a 0.0 b |
0.0 b |
0.0 b |
|||||||
B1B95 | 33.3 a 0.0 b |
85.4 a 0.0 b |
85.3 a 0.0 b |
98.2 a 0.0 b |
83.5 a 0.0 b |
99.0 a 0.0 b |
106.2 a 0.0 b |
93.9 a 0.0 b |
104.4 a 0.0 b |
100.0 a 0.0 b |
101.4 a 0.0 b |
101.9 a 0.0 b |
106.9 a 0.0 b |
104.4 a 0.0 b |
0.0 b |
||||||
B3LYP | 29.2 a 0.0 b |
81.8 a 0.0 b |
81.8 a 0.0 b |
95.0 a 0.0 b |
85.8 a 0.0 b |
96.7 a 0.0 b |
105.0 a 0.0 b |
92.8 a 0.0 b |
102.6 a 0.0 b |
97.7 a 0.0 b |
106.8 a 0.0 b |
98.6 a 0.0 b |
105.9 a 0.0 b |
NC | 110.5 a 0.0 b |
109.2 a 0.0 b |
NC | 0.0 b |
|||
B3LYPultrafine | NC | 0.0 b |
109.2 a 0.0 b |
||||||||||||||||||
B3PW91 | NC | 88.3 a 0.0 b |
88.3 a 0.0 b |
99.1 a 0.0 b |
88.6 a 0.0 b |
99.7 a 0.0 b |
106.7 a 0.0 b |
95.1 a 0.0 b |
105.4 a 0.0 b |
100.7 a 0.0 b |
101.2 a 0.0 b |
108.0 a 0.0 b |
0.0 b |
0.0 b |
|||||||
mPW1PW91 | 35.8 a 0.0 b |
89.9 a 0.0 b |
89.9 a 0.0 b |
100.8 a 0.0 b |
89.6 a 0.0 b |
100.9 a 0.0 b |
107.8 a 0.0 b |
95.8 a 0.0 b |
106.2 a 0.0 b |
101.8 a 0.0 b |
102.2 a 0.0 b |
108.9 a 0.0 b |
0.0 b |
0.0 b |
|||||||
M06-2X | 86.1 a 0.0 b |
87.3 a 0.0 b |
|||||||||||||||||||
PBEPBE | NC | 79.1 a 0.0 b |
79.1 a 0.0 b |
90.5 a 0.0 b |
83.0 a 0.0 b |
94.1 a 0.0 b |
102.1 a 0.0 b |
90.6 a 0.0 b |
100.5 a 0.0 b |
95.5 a 0.0 b |
96.0 a 0.0 b |
103.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
PBEPBEultrafine | 0.0 b |
||||||||||||||||||||
PBE1PBE | 89.3 a 0.0 b |
||||||||||||||||||||
HSEh1PBE | 88.9 a 0.0 b |
88.9 a 0.0 b |
107.4 a 0.0 b |
108.5 a 0.0 b |
|||||||||||||||||
TPSSh | 78.4 a 0.0 b |
96.0 a 0.0 b |
89.4 a 0.0 b |
97.2 a 0.0 b |
|||||||||||||||||
wB97X-D | 91.7 a 0.0 b |
90.3 a 0.0 b |
109.0 a 0.0 b |
106.1 a 0.0 b |
109.8 a 0.0 b |
109.0 a 0.0 b |
108.6 a 0.0 b |
111.4 a 0.0 b |
|||||||||||||
B97D3 | 80.2 a 0.0 b |
83.5 a 0.0 b |
101.8 a 0.0 b |
100.2 a 0.0 b |
105.1 a 0.0 b |
104.3 a 0.0 b |
102.9 a 0.0 b |
106.2 a 0.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC | 94.4 a 0.0 b |
94.4 a 0.0 b |
112.3 a 0.0 b |
100.6 a 0.0 b |
110.5 a 0.0 b |
a | 105.0 a 0.0 b |
117.5 a 0.0 b |
365.2 a 0.0 b |
117.7 a 0.0 b |
113.8 a 0.0 b |
119.8 a 0.0 b |
370.2 a 0.0 b |
0.0 b |
|||||
MP2=FULL | NC | 94.5 a 0.0 b |
94.5 a 0.0 b |
112.3 a 0.0 b |
100.6 a 0.0 b |
110.4 a 0.0 b |
118.0 a 0.0 b |
105.2 a 0.0 b |
117.8 a 0.0 b |
a | 113.7 a 0.0 b |
119.9 a 0.0 b |
NC | ||||||||
MP3 | 101.3 a 0.0 b |
||||||||||||||||||||
MP3=FULL | 101.2 a 0.0 b |
116.4 a 0.0 b |
|||||||||||||||||||
MP4 | 0.0 b |
96.2 a 0.0 b |
NC | ||||||||||||||||||
B2PLYP | 91.6 a 0.0 b |
111.1 a 0.0 b |
|||||||||||||||||||
Configuration interaction | CID | 95.4 a 0.0 b |
95.4 a 0.0 b |
112.0 a 0.0 b |
100.5 a 0.0 b |
103.6 a 0.0 b |
|||||||||||||||
CISD | 94.9 a 0.0 b |
94.9 a 0.0 b |
111.5 a 0.0 b |
100.0 a 0.0 b |
103.2 a 0.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 89.8 a 0.0 b |
89.8 a 0.0 b |
107.8 a 0.0 b |
99.0 a 0.0 b |
107.5 a 0.0 b |
NC | 101.8 a 0.0 b |
108.9 a 0.0 b |
||||||||||||
QCISD(T) | 96.2 a 0.0 b |
||||||||||||||||||||
Coupled Cluster | CCD | 91.2 a 0.0 b |
91.2 a 0.0 b |
109.0 a 0.0 b |
100.2 a 0.0 b |
108.7 a 0.0 b |
369.5 a 0.0 b |
102.9 a 0.0 b |
109.8 a 0.0 b |
||||||||||||
CCSD | 99.2 a 0.0 b |
||||||||||||||||||||
CCSD(T) | 138.9 a 0.0 b |
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 | 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 | 113.9 a 0.0 b |
100.9 a 0.0 b |
117.8 a 0.0 b |
106.2 a 0.0 b |
116.6 a 0.0 b |
116.7 a 0.0 b |
117.0 a 0.0 b |
||
density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
B3LYP | 94.2 a 0.0 b |
89.4 a 0.0 b |
97.9 a 0.0 b |
93.4 a 0.0 b |
97.2 a 0.0 b |
97.0 a 0.0 b |
107.8 a 0.0 b |
|||
PBEPBE | 105.3 a 0.0 b |
|||||||||
Moller Plesset perturbation | MP2 | 107.6 a 0.0 b |
103.6 a 0.0 b |
112.3 a 0.0 b |
107.3 a 0.0 b |
110.2 a 0.0 b |
110.3 a 0.0 b |
121.5 a 0.0 b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
MP2FC// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|||
MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|||
MP4// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|||
MP4// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|||
MP4// MP2/6-31G* | 0.0 b |
0.0 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
||||
CCSD(T)// HF/6-31G* | 0.0 b |
|||||
CCSD// B3LYP/6-31G* | 0.0 b |
|||||
CCSD(T)// B3LYP/6-31G* | 0.0 b |
|||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |
||||
CCSD// MP2FC/6-31G* | 0.0 b |
|||||
CCSD(T)// MP2FC/6-31G* | 0.0 b |