|    | 
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  |