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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 | N2H2 | 15626423 | (Z)-Diazene | 36.0 | ![]() |
b | N2H2 | 15626434 | (E)-diazene | 0.0 | ![]() |
c | H2NN | 28647383 | Isodiazene | ![]() |
composite | G2 | NC NC |
---|---|---|
G3 | NC NC |
|
G3B3 | NC NC |
|
G4 | NC NC |
|
CBS-Q | 20.4 a 0.0 b 95.4 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 29.5 a 0.0 b 58.4 c |
30.8 a 0.0 b 35.6 c |
30.8 a 0.0 b 35.6 c |
35.0 a 0.0 b 32.0 c |
28.3 a 0.0 b 78.6 c |
27.3 a 0.0 b 77.1 c |
30.8 a 0.0 b 76.2 c |
28.6 a 0.0 b 74.2 c |
27.5 a 0.0 b 76.4 c |
23.1 a 0.0 b 78.8 c |
0.0 b 77.4 c |
30.4 a 0.0 b 74.5 c |
24.1 a 0.0 b 78.4 c |
24.2 a 0.0 b 76.9 c |
24.5 a 0.0 b 76.9 c |
25.9 a 0.0 b 78.9 c |
25.3 a 0.0 b 77.4 c |
25.2 a 0.0 b 77.3 c |
25.3 a 0.0 b 77.4 c |
density functional | LSDA | 29.5 a 0.0 b |
20.8 a 0.0 b |
20.8 a 0.0 b |
24.1 a 0.0 b |
22.5 a 0.0 b |
21.8 a 0.0 b |
26.3 a 0.0 b |
23.2 a 0.0 b |
22.3 a 0.0 b |
17.4 a 0.0 b |
25.6 a 0.0 b |
18.0 a 0.0 b |
18.6 a 0.0 b |
21.0 a 0.0 b |
20.4 a 0.0 b |
||||
BLYP | 27.6 a 0.0 b 122.4 c |
19.7 a 0.0 b 63.7 c |
19.7 a 0.0 b 63.7 c |
21.8 a 0.0 b 56.8 c |
20.3 a 0.0 b 87.7 c |
19.6 a 0.0 b 87.9 c |
23.8 a 0.0 b 86.1 c |
20.6 a 0.0 b 79.6 c |
19.7 a 0.0 b 82.7 c |
15.7 a 0.0 b 88.2 c |
23.0 a 0.0 b 81.0 c |
15.8 a 0.0 b 84.4 c |
16.7 a 0.0 b 83.8 c |
18.7 a 0.0 b 84.2 c |
||||||
B1B95 | 29.3 a 0.0 b 114.0 c |
24.8 a 0.0 b 62.1 c |
24.8 a 0.0 b 62.1 c |
27.7 a 0.0 b 55.6 c |
24.1 a 0.0 b 91.3 c |
24.1 a 0.0 b 91.3 c |
34.6 a 0.0 b 96.6 c |
24.5 a 0.0 b 84.4 c |
23.4 a 0.0 b 87.4 c |
19.0 a 0.0 b 91.5 c |
26.5 a 0.0 b 85.1 c |
19.7 a 0.0 b 90.0 c |
20.0 a 0.0 b 87.8 c |
22.1 a 0.0 b 89.9 c |
21.5 a 0.0 b 87.8 c |
|||||
B3LYP | 28.4 a 0.0 b 113.4 c |
23.0 a 0.0 b 61.9 c |
23.0 a 0.0 b 61.9 c |
26.1 a 0.0 b 55.3 c |
22.9 a 0.0 b 89.1 c |
22.1 a 0.0 b 89.0 c |
26.2 a 0.0 b 86.9 c |
23.5 a 0.0 b 81.9 c |
22.4 a 0.0 b 84.8 c |
18.0 a 0.0 b 89.4 c |
25.6 a 0.0 b 82.7 c |
18.5 a 0.0 b 87.1 c |
19.2 a 0.0 b 85.5 c |
19.6 a 0.0 b 85.2 c |
21.3 a 0.0 b 87.3 c |
20.9 a 0.0 b 85.6 c |
20.8 a 0.0 b 85.4 c |
|||
B3LYPultrafine | 23.1 a 0.0 b 61.9 c |
22.9 a 0.0 b 89.1 c |
22.1 a 0.0 b 89.0 c |
26.2 a 0.0 b 86.8 c |
23.4 a 0.0 b 81.8 c |
25.6 a 0.0 b 82.7 c |
18.5 a 0.0 b 87.1 c |
19.1 a 0.0 b 85.5 c |
21.3 a 0.0 b 87.3 c |
20.9 a 0.0 b 85.7 c |
||||||||||
B3PW91 | 29.1 a 0.0 b 116.1 c |
24.5 a 0.0 b 62.9 c |
24.5 a 0.0 b 62.9 c |
27.2 a 0.0 b 56.1 c |
23.7 a 0.0 b 90.0 c |
22.9 a 0.0 b 89.9 c |
26.7 a 0.0 b 88.2 c |
24.2 a 0.0 b 83.0 c |
23.0 a 0.0 b 86.1 c |
18.7 a 0.0 b 90.7 c |
26.0 a 0.0 b 84.0 c |
19.3 a 0.0 b 88.7 c |
19.6 a 0.0 b 86.7 c |
|||||||
mPW1PW91 | 29.4 a 0.0 b 114.5 c |
25.2 a 0.0 b 62.5 c |
25.2 a 0.0 b 62.5 c |
28.0 a 0.0 b 55.6 c |
24.2 a 0.0 b 90.3 c |
23.4 a 0.0 b 90.1 c |
27.2 a 0.0 b 88.2 c |
24.6 a 0.0 b 83.4 c |
23.4 a 0.0 b 86.5 c |
19.1 a 0.0 b 91.1 c |
26.4 a 0.0 b 84.3 c |
19.7 a 0.0 b 89.1 c |
20.0 a 0.0 b 87.0 c |
22.1 a 0.0 b 89.2 c |
21.5 a 0.0 b 87.2 c |
|||||
M06-2X | 29.6 a 0.0 b 110.7 c |
26.7 a 0.0 b 65.5 c |
26.7 a 0.0 b 65.5 c |
30.2 a 0.0 b 57.2 c |
25.3 a 0.0 b 94.2 c |
24.4 a 0.0 b 93.8 c |
28.1 a 0.0 b 91.2 c |
25.5 a 0.0 b 87.0 c |
24.4 a 0.0 b 90.1 c |
19.7 a 0.0 b 94.5 c |
27.6 a 0.0 b 87.7 c |
21.1 a 0.0 b 94.1 c |
20.8 a 0.0 b 90.7 c |
22.7 a 0.0 b 93.0 c |
22.3 a 0.0 b 90.7 c |
|||||
PBEPBE | 28.7 a 0.0 b 125.1 c |
21.0 a 0.0 b 64.5 c |
21.0 a 0.0 b 64.5 c |
22.8 a 0.0 b 57.1 c |
21.1 a 0.0 b 88.3 c |
20.4 a 0.0 b 88.6 c |
24.4 a 0.0 b 87.0 c |
21.3 a 0.0 b 80.5 c |
20.4 a 0.0 b 83.9 c |
16.4 a 0.0 b 89.6 c |
23.6 a 0.0 b 82.0 c |
16.6 a 0.0 b 85.9 c |
17.1 a 0.0 b 85.0 c |
19.4 a 0.0 b 87.3 c |
18.9 a 0.0 b 85.4 c |
|||||
PBEPBEultrafine | 21.1 a 0.0 b 64.5 c |
21.1 a 0.0 b 88.3 c |
20.4 a 0.0 b 88.6 c |
24.4 a 0.0 b 87.0 c |
21.3 a 0.0 b 80.5 c |
23.5 a 0.0 b 82.0 c |
16.6 a 0.0 b 85.9 c |
17.1 a 0.0 b 85.0 c |
19.4 a 0.0 b 87.3 c |
19.0 a 0.0 b 85.4 c |
||||||||||
PBE1PBE | 29.5 a 0.0 b 115.9 c |
24.9 a 0.0 b 62.7 c |
24.9 a 0.0 b 62.7 c |
27.7 a 0.0 b 55.8 c |
24.1 a 0.0 b 90.5 c |
24.1 a 0.0 b 90.5 c |
27.1 a 0.0 b 88.4 c |
24.5 a 0.0 b 83.6 c |
23.4 a 0.0 b 86.7 c |
19.0 a 0.0 b 91.3 c |
26.4 a 0.0 b 84.5 c |
19.7 a 0.0 b 89.3 c |
19.8 a 0.0 b 87.3 c |
22.0 a 0.0 b 89.4 c |
21.4 a 0.0 b 87.4 c |
|||||
HSEh1PBE | 29.4 a 0.0 b 115.7 c |
NC NC |
24.7 a 0.0 b 62.0 c |
27.5 a 0.0 b 55.3 c |
24.0 a 0.0 b 90.1 c |
23.1 a 0.0 b 89.9 c |
NC NC |
24.4 a 0.0 b 83.1 c |
23.3 a 0.0 b 86.2 c |
18.9 a 0.0 b 90.7 c |
26.4 a 0.0 b 84.0 c |
19.6 a 0.0 b 88.9 c |
NC NC |
21.9 a 0.0 b 89.0 c |
21.4 a 0.0 b 86.9 c |
|||||
TPSSh | 23.5 a 0.0 b 67.1 c |
23.5 a 0.0 b 67.1 c |
25.8 a 0.0 b 59.3 c |
22.8 a 0.0 b 91.9 c |
22.0 a 0.0 b 91.7 c |
25.7 a 0.0 b 89.6 c |
23.1 a 0.0 b 85.4 c |
0.0 b 92.5 c |
24.8 a 0.0 b 86.1 c |
18.3 a 0.0 b 90.3 c |
18.7 a 0.0 b 88.1 c |
20.7 a 0.0 b 90.0 c |
20.2 a 0.0 b 88.2 c |
|||||||
wB97X-D | 27.0 a 0.0 b 64.4 c |
25.2 a 0.0 b 93.0 c |
28.1 a 0.0 b 90.6 c |
24.4 a 0.0 b 89.0 c |
27.4 a 0.0 b 86.7 c |
28.1 a 0.0 b 97.6 c |
21.1 a 0.0 b 89.6 c |
22.4 a 0.0 b 89.4 c |
||||||||||||
B97D3 | 21.1 a 0.0 b 64.1 c |
20.6 a 0.0 b 87.4 c |
23.8 a 0.0 b 86.2 c |
19.8 a 0.0 b 83.3 c |
18.6 a 0.0 b 84.5 c |
22.9 a 0.0 b 81.5 c |
16.7 a 0.0 b 83.7 c |
18.5 a 0.0 b 84.2 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 34.1 a 0.0 b 176.2 c |
27.1 a 0.0 b 106.2 c |
27.1 a 0.0 b 106.2 c |
29.1 a 0.0 b 97.2 c |
25.6 a 0.0 b 119.6 c |
24.6 a 0.0 b 121.2 c |
NC NC |
0.0 b 112.2 c |
25.7 a 0.0 b 118.7 c |
20.4 a 0.0 b 119.2 c |
28.7 a 0.0 b 115.7 c |
21.3 a 0.0 b 121.1 c |
21.2 a 0.0 b 115.9 c |
21.5 a 0.0 b 113.8 c |
22.9 a 0.0 b 118.5 c |
22.4 a 0.0 b 114.5 c |
22.3 a 0.0 b 113.4 c |
||
MP2=FULL | 34.1 a 0.0 b 176.1 c |
27.1 a 0.0 b 106.0 c |
27.1 a 0.0 b 106.0 c |
29.1 a 0.0 b 97.1 c |
25.6 a 0.0 b 119.3 c |
24.7 a 0.0 b 121.0 c |
28.9 a 0.0 b 117.9 c |
27.3 a 0.0 b 111.7 c |
25.7 a 0.0 b 118.3 c |
20.3 a 0.0 b 118.3 c |
28.8 a 0.0 b 115.3 c |
21.3 a 0.0 b 120.9 c |
21.4 a 0.0 b 114.7 c |
21.6 a 0.0 b 112.7 c |
23.0 a 0.0 b 118.3 c |
23.3 a 0.0 b 113.8 c |
22.5 a 0.0 b 112.0 c |
|||
MP3 | 24.9 a 0.0 b |
4.9 a 0.0 b |
27.7 a 0.0 b |
20.6 a 0.0 b |
21.1 a 0.0 b |
|||||||||||||||
MP3=FULL | 25.0 a 0.0 b |
27.9 a 0.0 b |
27.8 a 0.0 b |
20.7 a 0.0 b |
21.4 a 0.0 b |
|||||||||||||||
MP4 | 24.6 a 0.0 b |
24.2 a 0.0 b |
24.2 a 0.0 b |
27.0 a 0.0 b |
19.9 a 0.0 b |
20.2 a 0.0 b |
21.4 a 0.0 b |
|||||||||||||
MP4=FULL | 24.6 a 0.0 b |
24.2 a 0.0 b |
24.3 a 0.0 b |
20.0 a 0.0 b |
20.5 a 0.0 b |
21.8 a 0.0 b |
22.3 a 0.0 b |
|||||||||||||
B2PLYP | 30.3 a 0.0 b 128.3 c |
24.8 a 0.0 b 73.2 c |
24.8 a 0.0 b 73.2 c |
27.4 a 0.0 b 65.8 c |
24.0 a 0.0 b 97.5 c |
23.1 a 0.0 b 97.7 c |
27.3 a 0.0 b 95.2 c |
24.9 a 0.0 b 90.5 c |
23.6 a 0.0 b 94.5 c |
18.9 a 0.0 b 97.8 c |
26.8 a 0.0 b 91.9 c |
19.6 a 0.0 b 96.8 c |
19.9 a 0.0 b 94.2 c |
21.8 a 0.0 b 95.7 c |
21.4 a 0.0 b 93.6 c |
|||||
B2PLYP=FULL | 30.3 a 0.0 b 128.3 c |
24.8 a 0.0 b 73.1 c |
24.8 a 0.0 b 73.1 c |
27.4 a 0.0 b 65.8 c |
24.0 a 0.0 b 97.4 c |
23.1 a 0.0 b 97.7 c |
27.3 a 0.0 b 95.2 c |
24.9 a 0.0 b 90.4 c |
23.6 a 0.0 b 94.4 c |
18.9 a 0.0 b 97.6 c |
26.8 a 0.0 b 91.8 c |
19.6 a 0.0 b 96.7 c |
19.9 a 0.0 b 93.9 c |
21.9 a 0.0 b 95.7 c |
21.6 a 0.0 b 93.6 c |
|||||
Configuration interaction | CID | 25.6 a 0.0 b 84.6 c |
25.6 a 0.0 b 84.6 c |
29.2 a 0.0 b 76.6 c |
25.8 a 0.0 b 104.8 c |
27.1 a 0.0 b 98.1 c |
||||||||||||||
CISD | 25.2 a 0.0 b 78.5 c |
25.2 a 0.0 b 78.5 c |
28.6 a 0.0 b 70.7 c |
25.4 a 0.0 b 101.9 c |
26.8 a 0.0 b 95.7 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 23.9 a 0.0 b 82.8 c |
23.9 a 0.0 b 82.8 c |
26.7 a 0.0 b 73.9 c |
24.2 a 0.0 b 103.9 c |
23.2 a 0.0 b 104.7 c |
27.1 a 0.0 b 101.4 c |
25.6 a 0.0 b 97.6 c |
24.0 a 0.0 b 102.8 c |
19.7 a 0.0 b 102.8 c |
26.9 a 0.0 b 100.0 c |
19.8 a 0.0 b 105.0 c |
20.6 a 0.0 b 99.7 c |
22.0 a 0.0 b 101.4 c |
21.9 a 0.0 b 98.0 c |
|||||
QCISD(T) | 23.6 a 0.0 b 107.2 c |
0.0 b 101.2 c |
26.3 a 0.0 b 103.7 c |
19.3 a 0.0 b 108.8 c |
19.8 a 0.0 b 103.6 c |
21.3 a 0.0 b 104.7 c |
21.0 a 0.0 b 101.3 c |
|||||||||||||
QCISD(T)=FULL | 23.6 a 0.0 b 107.0 c |
26.6 a 0.0 b 104.5 c |
19.4 a 0.0 b 108.6 c |
20.1 a 0.0 b 102.9 c |
20.4 a 0.0 b 100.6 c |
21.4 a 0.0 b 104.6 c |
21.9 a 0.0 b 101.4 c |
21.2 a 0.0 b 99.5 c |
||||||||||||
QCISD(TQ) | 23.6 a 0.0 b |
26.6 a 0.0 b |
19.4 a 0.0 b |
19.9 a 0.0 b |
21.4 a 0.0 b |
21.1 a 0.0 b |
||||||||||||||
QCISD(TQ)=FULL | 23.6 a 0.0 b |
26.7 a 0.0 b |
19.4 a 0.0 b |
20.2 a 0.0 b |
21.5 a 0.0 b |
22.1 a 0.0 b |
||||||||||||||
Coupled Cluster | CCD | 24.8 a 0.0 b 95.7 c |
24.8 a 0.0 b 95.7 c |
27.9 a 0.0 b 86.4 c |
24.9 a 0.0 b 111.6 c |
23.9 a 0.0 b 112.5 c |
27.8 a 0.0 b 109.0 c |
26.3 a 0.0 b 104.7 c |
24.8 a 0.0 b 110.1 c |
20.2 a 0.0 b 109.2 c |
27.7 a 0.0 b 107.3 c |
20.6 a 0.0 b 112.9 c |
21.2 a 0.0 b 105.6 c |
22.7 a 0.0 b 109.2 c |
22.5 a 0.0 b 104.1 c |
|||||
CCSD | 24.3 a 0.0 b 105.6 c |
0.0 b 106.5 c |
0.0 b 103.2 c |
0.0 b 99.3 c |
0.0 b 104.6 c |
19.8 a 0.0 b 104.3 c |
27.0 a 0.0 b 101.8 c |
20.0 a 0.0 b 106.9 c |
20.7 a 0.0 b 101.1 c |
21.1 a 0.0 b 99.0 c |
22.2 a 0.0 b 103.3 c |
22.0 a 0.0 b 99.4 c |
21.9 a 0.0 b 98.5 c |
|||||||
CCSD=FULL | 24.4 a 0.0 b 105.4 c |
19.7 a 0.0 b 103.6 c |
27.1 a 0.0 b 101.6 c |
20.1 a 0.0 b 106.8 c |
21.0 a 0.0 b 100.4 c |
21.4 a 0.0 b 98.3 c |
22.3 a 0.0 b 103.2 c |
23.0 a 0.0 b 99.5 c |
22.3 a 0.0 b |
|||||||||||
CCSD(T) | 23.7 a 0.0 b 107.7 c |
0.0 b 109.0 c |
0.0 b 105.3 c |
0.0 b 101.7 c |
0.0 b 107.3 c |
0.0 b 106.9 c |
26.3 a 0.0 b 104.2 c |
19.4 a 0.0 b 109.4 c |
19.9 a 0.0 b 104.2 c |
20.2 a 0.0 b 101.8 c |
21.4 a 0.0 b 105.3 c |
21.0 a 0.0 b 101.9 c |
NC NC |
|||||||
CCSD(T)=FULL | 23.7 a 0.0 b 107.5 c |
26.4 a 0.0 b 104.0 c |
19.5 a 0.0 b 109.2 c |
20.1 a 0.0 b 103.4 c |
20.4 a 0.0 b 101.1 c |
21.5 a 0.0 b 105.2 c |
22.0 a 0.0 b 101.8 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 | 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 | 39.4 a 0.0 b 30.3 c |
31.3 a 0.0 b 79.0 c |
38.4 a 0.0 b 28.6 c |
29.8 a 0.0 b 77.5 c |
32.6 a 0.0 b 29.1 c |
32.7 a 0.0 b 29.1 c |
25.5 a 0.0 b 76.9 c |
||
density functional | B3LYP | 30.4 a 0.0 b 53.1 c |
25.9 a 0.0 b 88.6 c |
30.3 a 0.0 b 49.1 c |
24.9 a 0.0 b 83.8 c |
23.9 a 0.0 b 53.4 c |
24.0 a 0.0 b 53.6 c |
20.8 a 0.0 b 85.6 c |
||
PBEPBE | 18.8 a 0.0 b 85.3 c |
|||||||||
Moller Plesset perturbation | MP2 | 33.3 a 0.0 b 100.8 c |
28.6 a 0.0 b 124.2 c |
34.1 a 0.0 b 98.2 c |
28.3 a 0.0 b 119.1 c |
26.6 a 0.0 b 99.5 c |
26.8 a 0.0 b 100.1 c |
22.7 a 0.0 b 115.4 c |