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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 | N2F2 | 13776620 | Dinitrogen difluoride, (E)- | 5.6 | ![]() |
b | N2F2 | 13812436 | (Z)-Difluorodiazene | 0.0 | ![]() |
composite | G1 | 2.7 a 0.0 b |
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G2MP2 | 3.6 a 0.0 b |
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G3B3 | 4.5 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.7 a 0.0 b |
5.1 a 0.0 b |
5.1 a 0.0 b |
2.5 a 0.0 b |
-4.2 a 0.0 b |
-4.2 a 0.0 b |
-4.3 a 0.0 b |
-4.3 a 0.0 b |
-5.2 a 0.0 b |
-7.6 a 0.0 b |
-8.3 a 0.0 b |
-2.3 a 0.0 b |
-5.9 a 0.0 b |
-6.7 a 0.0 b |
-7.7 a 0.0 b |
-5.9 a 0.0 b |
-7.8 a 0.0 b |
|
density functional | LSDA | 8.3 a 0.0 b |
26.7 a 0.0 b |
26.7 a 0.0 b |
32.7 a 0.0 b |
15.6 a 0.0 b |
15.6 a 0.0 b |
13.6 a 0.0 b |
18.2 a 0.0 b |
18.2 a 0.0 b |
15.0 a 0.0 b |
18.1 a 0.0 b |
15.3 a 0.0 b |
13.8 a 0.0 b |
15.3 a 0.0 b |
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BLYP | 6.8 a 0.0 b |
22.7 a 0.0 b |
22.7 a 0.0 b |
30.8 a 0.0 b |
15.2 a 0.0 b |
15.2 a 0.0 b |
14.1 a 0.0 b |
18.7 a 0.0 b |
18.7 a 0.0 b |
15.2 a 0.0 b |
17.7 a 0.0 b |
16.1 a 0.0 b |
13.8 a 0.0 b |
16.1 a 0.0 b |
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B1B95 | 5.9 a 0.0 b |
18.2 a 0.0 b |
18.2 a 0.0 b |
22.8 a 0.0 b |
8.1 a 0.0 b |
8.8 a 0.0 b |
6.4 a 0.0 b |
10.2 a 0.0 b |
10.2 a 0.0 b |
8.5 a 0.0 b |
11.0 a 0.0 b |
6.8 a 0.0 b |
6.0 a 0.0 b |
6.8 a 0.0 b |
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B3LYP | 6.3 a 0.0 b |
18.9 a 0.0 b |
18.9 a 0.0 b |
22.9 a 0.0 b |
9.6 a 0.0 b |
9.6 a 0.0 b |
7.2 a 0.0 b |
11.4 a 0.0 b |
11.4 a 0.0 b |
9.1 a 0.0 b |
6.9 a 0.0 b |
8.0 a 0.0 b |
11.6 a 0.0 b |
9.0 a 0.0 b |
7.2 a 0.0 b |
6.9 a 0.0 b |
9.0 a 0.0 b |
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B3LYPultrafine | 9.4 a 0.0 b |
9.0 a 0.0 b |
7.0 a 0.0 b |
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B3PW91 | 6.0 a 0.0 b |
18.6 a 0.0 b |
18.6 a 0.0 b |
23.0 a 0.0 b |
9.2 a 0.0 b |
9.2 a 0.0 b |
7.1 a 0.0 b |
10.8 a 0.0 b |
10.8 a 0.0 b |
8.7 a 0.0 b |
11.3 a 0.0 b |
8.5 a 0.0 b |
7.2 a 0.0 b |
8.5 a 0.0 b |
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mPW1PW91 | 5.8 a 0.0 b |
17.8 a 0.0 b |
17.7 a 0.0 b |
21.4 a 0.0 b |
8.3 a 0.0 b |
8.3 a 0.0 b |
5.8 a 0.0 b |
9.6 a 0.0 b |
9.6 a 0.0 b |
7.6 a 0.0 b |
10.3 a 0.0 b |
7.3 a 0.0 b |
5.9 a 0.0 b |
7.3 a 0.0 b |
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M06-2X | 14.8 a 0.0 b |
4.6 a 0.0 b |
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PBEPBE | 7.3 a 0.0 b |
23.1 a 0.0 b |
23.1 a 0.0 b |
32.1 a 0.0 b |
15.5 a 0.0 b |
15.5 a 0.0 b |
14.1 a 0.0 b |
18.5 a 0.0 b |
18.5 a 0.0 b |
15.1 a 0.0 b |
15.8 a 0.0 b |
13.9 a 0.0 b |
13.9 a 0.0 b |
15.8 a 0.0 b |
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PBEPBEultrafine | 15.4 a 0.0 b |
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PBE1PBE | 8.6 a 0.0 b |
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HSEh1PBE | 18.3 a 0.0 b |
8.7 a 0.0 b |
6.2 a 0.0 b |
7.7 a 0.0 b |
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TPSSh | 11.7 a 0.0 b |
9.8 a 0.0 b |
11.4 a 0.0 b |
11.1 a 0.0 b |
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wB97X-D | 16.9 a 0.0 b |
6.6 a 0.0 b |
4.2 a 0.0 b |
7.9 a 0.0 b |
4.6 a 0.0 b |
4.2 a 0.0 b |
5.9 a 0.0 b |
4.2 a 0.0 b |
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B97D3 | 23.7 a 0.0 b |
15.5 a 0.0 b |
14.2 a 0.0 b |
18.1 a 0.0 b |
13.9 a 0.0 b |
16.0 a 0.0 b |
15.7 a 0.0 b |
14.1 a 0.0 b |
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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 | 0.5 a 0.0 b |
14.0 a 0.0 b |
14.0 a 0.0 b |
21.4 a 0.0 b |
7.9 a 0.0 b |
7.9 a 0.0 b |
8.2 a 0.0 b |
8.2 a 0.0 b |
7.4 a 0.0 b |
5.1 a 0.0 b |
9.9 a 0.0 b |
6.9 a 0.0 b |
5.8 a 0.0 b |
6.9 a 0.0 b |
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MP2=FULL | 14.0 a 0.0 b |
7.9 a 0.0 b |
8.0 a 0.0 b |
5.1 a 0.0 b |
8.2 a 0.0 b |
8.2 a 0.0 b |
9.9 a 0.0 b |
5.9 a 0.0 b |
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MP3 | 2.6 a 0.0 b |
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MP3=FULL | 2.7 a 0.0 b |
-0.8 a 0.0 b |
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MP4 | 8.2 a 0.0 b |
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B2PLYP | 9.9 a 0.0 b |
9.2 a 0.0 b |
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Configuration interaction | CID | 1.5 a 0.0 b |
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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 | 13.8 a 0.0 b |
5.6 a 0.0 b |
5.6 a 0.0 b |
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Coupled Cluster | CCD | 2.5 a 0.0 b |
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CCSD | 4.8 a 0.0 b |
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CCSD(T) | 6.9 a 0.0 b |
6.2 a 0.0 b |
6.2 a 0.0 b |
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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 | -2.4 a 0.0 b |
-5.3 a 0.0 b |
-2.1 a 0.0 b |
-5.2 a 0.0 b |
2.9 a 0.0 b |
2.8 a 0.0 b |
-7.5 a 0.0 b |
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density functional | B1B95 | 18.0 a 0.0 b |
6.5 a 0.0 b |
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B3LYP | 19.2 a 0.0 b |
8.4 a 0.0 b |
19.3 a 0.0 b |
8.9 a 0.0 b |
24.3 a 0.0 b |
24.5 a 0.0 b |
7.4 a 0.0 b |
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PBEPBE | 14.4 a 0.0 b |
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Moller Plesset perturbation | MP2 | 15.9 a 0.0 b |
6.5 a 0.0 b |
16.6 a 0.0 b |
7.1 a 0.0 b |
21.3 a 0.0 b |
21.3 a 0.0 b |
5.5 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* | 4.2 a 0.0 b |
10.7 a 0.0 b |
6.4 a 0.0 b |
26.7 a 0.0 b |
6.4 a 0.0 b |
MP2FC// B3LYP/6-31G* | 10.2 a 0.0 b |
6.9 a 0.0 b |
5.9 a 0.0 b |
6.9 a 0.0 b |
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MP4// HF/6-31G* | 5.6 a 0.0 b |
7.8 a 0.0 b |
7.6 a 0.0 b |
7.6 a 0.0 b |
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MP4// B3LYP/6-31G* | 10.9 a 0.0 b |
8.3 a 0.0 b |
8.3 a 0.0 b |
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Coupled Cluster | CCSD// HF/6-31G* | 7.0 a 0.0 b |
3.0 a 0.0 b |
3.0 a 0.0 b |
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CCSD(T)// HF/6-31G* | 9.4 a 0.0 b |
5.6 a 0.0 b |
5.6 a 0.0 b |
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CCSD// B3LYP/6-31G* | 6.2 a 0.0 b |
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CCSD(T)// B3LYP/6-31G* | 8.8 a 0.0 b |
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CCSD(T)//B3LYP/6-31G(2df,p) | 6.5 a 0.0 b |
6.5 a 0.0 b |