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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 | ONONO | 122413358 | Nitrosyl nitrite | ![]() |
|
b | N2O3 | 10544737 | Dinitrogen trioxide | 0.0 | ![]() |
semi-empirical | AM1 | 0.0 b |
---|---|---|
PM3 | 66.9 a 0.0 b |
|
PM6 | 0.0 b |
|
composite | G1 | -11.2 a 0.0 b |
G2MP2 | -10.2 a 0.0 b |
|
G2 | -10.5 a 0.0 b |
|
G3 | -8.4 a 0.0 b |
|
G3B3 | -4.0 a 0.0 b |
|
G3MP2 | 0.0 b |
|
G4 | -2.8 a 0.0 b |
|
CBS-Q | 46.7 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 | -222.5 a 0.0 b |
-95.3 a 0.0 b |
-95.3 a 0.0 b |
-53.4 a 0.0 b |
-47.0 a 0.0 b |
-47.0 a 0.0 b |
-46.4 a 0.0 b |
-41.7 a 0.0 b |
-41.7 a 0.0 b |
-39.4 a 0.0 b |
0.0 b |
-45.8 a 0.0 b |
-40.4 a 0.0 b |
-40.8 a 0.0 b |
-41.6 a 0.0 b |
-40.5 a 0.0 b |
0.0 b |
-40.6 a 0.0 b |
density functional | LSDA | -96.4 a 0.0 b |
-4.9 a 0.0 b |
-4.9 a 0.0 b |
29.0 a 0.0 b |
25.6 a 0.0 b |
25.6 a 0.0 b |
25.3 a 0.0 b |
38.4 a 0.0 b |
38.4 a 0.0 b |
30.3 a 0.0 b |
NC | 33.7 a 0.0 b |
31.9 a 0.0 b |
26.9 a 0.0 b |
NC | 0.0 b |
||
BLYP | -106.8 a 0.0 b |
-29.5 a 0.0 b |
-29.5 a 0.0 b |
2.8 a 0.0 b |
10.8 a 0.0 b |
10.8 a 0.0 b |
11.3 a 0.0 b |
19.7 a 0.0 b |
19.7 a 0.0 b |
16.5 a 0.0 b |
NC | 15.9 a 0.0 b |
16.4 a 0.0 b |
0.0 b |
|||||
B1B95 | -99.2 a 0.0 b |
7.3 a 0.0 b |
7.3 a 0.0 b |
48.0 a 0.0 b |
38.1 a 0.0 b |
38.4 a 0.0 b |
40.1 a 0.0 b |
49.3 a 0.0 b |
49.3 a 0.0 b |
42.1 a 0.0 b |
NC | 45.8 a 0.0 b |
12.3 a 0.0 b |
10.4 a 0.0 b |
11.6 a 0.0 b |
0.0 b |
|||
B3LYP | -121.9 a 0.0 b |
NC | -29.8 a 0.0 b |
5.3 a 0.0 b |
NC | 5.6 a 0.0 b |
6.6 a 0.0 b |
15.7 a 0.0 b |
15.7 a 0.0 b |
10.6 a 0.0 b |
12.6 a 0.0 b |
12.4 a 0.0 b |
12.3 a 0.0 b |
8.6 a 0.0 b |
11.3 a 0.0 b |
0.0 b |
|||
B3LYPultrafine | 5.7 a 0.0 b |
0.0 b |
NC | NC | 12.3 a 0.0 b |
NC | 11.3 a 0.0 b |
||||||||||||
B3PW91 | -117.8 a 0.0 b |
-25.6 a 0.0 b |
-25.6 a 0.0 b |
11.0 a 0.0 b |
10.2 a 0.0 b |
10.2 a 0.0 b |
11.0 a 0.0 b |
20.3 a 0.0 b |
20.3 a 0.0 b |
14.9 a 0.0 b |
NC | 17.4 a 0.0 b |
16.3 a 0.0 b |
0.0 b |
|||||
mPW1PW91 | -122.9 a 0.0 b |
-27.2 a 0.0 b |
-27.2 a 0.0 b |
9.8 a 0.0 b |
7.6 a 0.0 b |
7.6 a 0.0 b |
8.3 a 0.0 b |
17.5 a 0.0 b |
17.5 a 0.0 b |
12.2 a 0.0 b |
NC | 15.1 a 0.0 b |
13.6 a 0.0 b |
NC | NC | 0.0 b |
|||
M06-2X | NC | NC | -43.2 a 0.0 b |
NC | -8.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
PBEPBE | -101.8 a 0.0 b |
-23.4 a 0.0 b |
-23.4 a 0.0 b |
11.8 a 0.0 b |
18.5 a 0.0 b |
18.5 a 0.0 b |
18.7 a 0.0 b |
27.8 a 0.0 b |
27.8 a 0.0 b |
23.2 a 0.0 b |
NC | 24.4 a 0.0 b |
23.3 a 0.0 b |
NC | NC | 0.0 b |
|||
PBEPBEultrafine | 18.6 a 0.0 b |
NC | NC | NC | NC | NC | |||||||||||||
PBE1PBE | NC | NC | NC | NC | 8.7 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
HSEh1PBE | NC | -25.2 a 0.0 b |
NC | NC | 9.7 a 0.0 b |
NC | 0.0 b |
NC | NC | NC | NC | NC | 15.5 a 0.0 b |
NC | NC | ||||
TPSSh | NC | NC | NC | 8.9 a 0.0 b |
NC | 9.6 a 0.0 b |
NC | 13.8 a 0.0 b |
NC | NC | 13.9 a 0.0 b |
NC | NC | ||||||
wB97X-D | -32.0 a 0.0 b |
-1.7 a 0.0 b |
-1.0 a 0.0 b |
0.0 b |
5.6 a 0.0 b |
-1.0 a 0.0 b |
5.3 a 0.0 b |
4.7 a 0.0 b |
|||||||||||
B97D3 | -23.5 a 0.0 b |
22.9 a 0.0 b |
23.3 a 0.0 b |
31.1 a 0.0 b |
28.2 a 0.0 b |
27.8 a 0.0 b |
28.0 a 0.0 b |
26.7 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 | ||
Moller Plesset perturbation | MP2 | -89.6 a 0.0 b |
-3.8 a 0.0 b |
-3.8 a 0.0 b |
26.6 a 0.0 b |
22.7 a 0.0 b |
22.7 a 0.0 b |
a | 33.8 a 0.0 b |
33.8 a 0.0 b |
31.2 a 0.0 b |
25.4 a 0.0 b |
34.1 a 0.0 b |
25.8 a 0.0 b |
0.0 b |
26.3 a 0.0 b |
0.0 b |
||
MP2=FULL | -89.5 a 0.0 b |
-3.7 a 0.0 b |
-3.7 a 0.0 b |
26.6 a 0.0 b |
23.5 a 0.0 b |
23.5 a 0.0 b |
0.0 b |
34.6 a 0.0 b |
34.6 a 0.0 b |
32.9 a 0.0 b |
NC | 34.6 a 0.0 b |
28.8 a 0.0 b |
NC | 0.0 b |
||||
MP3 | -20.2 a 0.0 b |
a | NC | NC | NC | ||||||||||||||
MP3=FULL | -19.3 a 0.0 b |
-18.4 a 0.0 b |
NC | NC | NC | ||||||||||||||
MP4 | NC | 27.3 a 0.0 b |
35.7 a 0.0 b |
0.0 b |
NC | NC | 24.4 a 0.0 b |
NC | |||||||||||
MP4=FULL | NC | NC | NC | NC | NC | NC | |||||||||||||
B2PLYP | 0.0 b |
0.0 b |
|||||||||||||||||
Configuration interaction | CID | -63.8 a 0.0 b |
NC | NC | -27.0 a 0.0 b |
NC | 0.0 b |
||||||||||||
CISD | -64.0 a 0.0 b |
NC | NC | -27.1 a 0.0 b |
NC | 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 | ||
Quadratic configuration interaction | QCISD | 0.0 b |
-65.1 a 0.0 b |
NC | -28.1 a 0.0 b |
-22.3 a 0.0 b |
-22.3 a 0.0 b |
-22.3 a 0.0 b |
-11.2 a 0.0 b |
-11.2 a 0.0 b |
-11.2 a 0.0 b |
NC | -11.5 a 0.0 b |
-14.2 a 0.0 b |
NC | NC | 0.0 b |
||
QCISD(T) | -8.9 a 0.0 b |
0.0 b |
NC | NC | NC | NC | NC | ||||||||||||
Coupled Cluster | CCD | 0.0 b |
-61.9 a 0.0 b |
NC | -20.8 a 0.0 b |
-21.3 a 0.0 b |
-21.3 a 0.0 b |
-20.2 a 0.0 b |
-10.8 a 0.0 b |
-10.8 a 0.0 b |
-10.4 a 0.0 b |
NC | -10.2 a 0.0 b |
-13.0 a 0.0 b |
NC | NC | 0.0 b |
||
CCSD | -23.2 a 0.0 b |
NC | NC | NC | NC | NC | |||||||||||||
CCSD=FULL | NC | NC | NC | NC | NC | NC | |||||||||||||
CCSD(T) | -7.1 a 0.0 b |
0.0 b |
NC | NC | -1.3 a 0.0 b |
NC | NC | 0.0 b |
|||||||||||
CCSD(T)=FULL | 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 | -63.7 a 0.0 b |
-52.7 a 0.0 b |
-63.5 a 0.0 b |
-48.9 a 0.0 b |
-61.9 a 0.0 b |
-61.9 a 0.0 b |
-40.1 a 0.0 b |
||
density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
B3LYP | -7.8 a 0.0 b |
-4.4 a 0.0 b |
-8.2 a 0.0 b |
-2.1 a 0.0 b |
-1.6 a 0.0 b |
-1.5 a 0.0 b |
13.0 a 0.0 b |
|||
PBEPBE | 23.8 a 0.0 b |
|||||||||
Moller Plesset perturbation | MP2 | 16.2 a 0.0 b |
11.6 a 0.0 b |
16.9 a 0.0 b |
13.6 a 0.0 b |
16.8 a 0.0 b |
16.7 a 0.0 b |
26.5 a 0.0 b |
cc-pVDZ | ||
---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b |
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
CCSD(T)// HF/6-31G* | 0.0 b |