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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 | ClONO | 65283989 | chlorine nitrite | ![]() |
|
b | ClNO2 | 13444901 | Nitryl chloride | 0.0 | ![]() |
semi-empirical | AM1 | 0.0 b |
---|---|---|
PM3 | 0.0 b |
|
MNDOd | 0.0 b |
|
composite | G1 | 73.7 a 0.0 b |
G2MP2 | 71.2 a 0.0 b |
|
G2 | 72.0 a 0.0 b |
|
G3 | 73.0 a 0.0 b |
|
G3B3 | 44.5 a 0.0 b |
|
G3MP2 | 0.0 b |
|
G4 | 41.7 a 0.0 b |
|
CBS-Q | 78.4 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 | -144.5 a 0.0 b |
-63.3 a 0.0 b |
-71.6 a 0.0 b |
-4.3 a 0.0 b |
0.0 b |
17.5 a 0.0 b |
21.7 a 0.0 b |
27.2 a 0.0 b |
27.2 a 0.0 b |
26.9 a 0.0 b |
0.0 b |
22.0 a 0.0 b |
24.2 a 0.0 b |
25.8 a 0.0 b |
28.9 a 0.0 b |
26.5 a 0.0 b |
0.0 b |
26.3 a 0.0 b |
density functional | LSDA | -24.3 a 0.0 b |
0.0 b |
22.7 a 0.0 b |
59.2 a 0.0 b |
68.1 a 0.0 b |
68.1 a 0.0 b |
71.9 a 0.0 b |
76.1 a 0.0 b |
76.1 a 0.0 b |
72.6 a 0.0 b |
NC | 72.0 a 0.0 b |
76.2 a 0.0 b |
74.3 a 0.0 b |
NC | |||
BLYP | -47.0 a 0.0 b |
8.6 a 0.0 b |
-3.9 a 0.0 b |
34.3 a 0.0 b |
46.6 a 0.0 b |
46.6 a 0.0 b |
49.6 a 0.0 b |
51.0 a 0.0 b |
51.0 a 0.0 b |
52.7 a 0.0 b |
NC | 49.3 a 0.0 b |
54.9 a 0.0 b |
52.8 a 0.0 b |
|||||
B1B95 | -45.4 a 0.0 b |
12.9 a 0.0 b |
74.2 a 0.0 b |
56.8 a 0.0 b |
76.4 a 0.0 b |
79.8 a 0.0 b |
89.8 a 0.0 b |
89.8 a 0.0 b |
79.9 a 0.0 b |
NC | 83.5 a 0.0 b |
62.1 a 0.0 b |
63.5 a 0.0 b |
61.5 a 0.0 b |
|||||
B3LYP | -55.9 a 0.0 b |
5.6 a 0.0 b |
-8.9 a 0.0 b |
42.7 a 0.0 b |
51.5 a 0.0 b |
51.5 a 0.0 b |
54.5 a 0.0 b |
62.8 a 0.0 b |
62.8 a 0.0 b |
56.5 a 0.0 b |
0.0 b |
60.3 a 0.0 b |
a | 58.0 a 0.0 b |
58.3 a 0.0 b |
57.5 a 0.0 b |
0.0 b |
||
B3LYPultrafine | NC | 51.6 a 0.0 b |
NC | 54.6 a 0.0 b |
NC | NC | NC | 58.0 a 0.0 b |
NC | 57.6 a 0.0 b |
|||||||||
B3PW91 | -44.4 a 0.0 b |
14.2 a 0.0 b |
-1.1 a 0.0 b |
51.7 a 0.0 b |
60.9 a 0.0 b |
60.9 a 0.0 b |
63.6 a 0.0 b |
72.6 a 0.0 b |
72.6 a 0.0 b |
65.5 a 0.0 b |
NC | 67.6 a 0.0 b |
67.3 a 0.0 b |
67.5 a 0.0 b |
66.8 a 0.0 b |
||||
mPW1PW91 | -48.3 a 0.0 b |
6.7 a 0.0 b |
-4.0 a 0.0 b |
51.9 a 0.0 b |
55.9 a 0.0 b |
55.9 a 0.0 b |
59.0 a 0.0 b |
68.4 a 0.0 b |
72.5 a 0.0 b |
64.9 a 0.0 b |
NC | 63.1 a 0.0 b |
62.6 a 0.0 b |
67.2 a 0.0 b |
NC | ||||
M06-2X | NC | NC | -28.7 a 0.0 b |
NC | 41.9 a 0.0 b |
NC | NC | NC | NC | 47.6 a 0.0 b |
NC | NC | 46.9 a 0.0 b |
NC | 47.0 a 0.0 b |
||||
PBEPBE | -34.1 a 0.0 b |
18.1 a 0.0 b |
4.6 a 0.0 b |
44.5 a 0.0 b |
57.7 a 0.0 b |
57.7 a 0.0 b |
60.8 a 0.0 b |
62.9 a 0.0 b |
62.9 a 0.0 b |
63.6 a 0.0 b |
NC | 60.7 a 0.0 b |
66.2 a 0.0 b |
64.0 a 0.0 b |
66.2 a 0.0 b |
||||
PBEPBEultrafine | NC | 57.7 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | |||||||||
PBE1PBE | NC | NC | NC | 61.6 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
HSEh1PBE | NC | 12.9 a 0.0 b |
NC | NC | 61.5 a 0.0 b |
NC | 64.5 a 0.0 b |
NC | NC | NC | NC | NC | 68.0 a 0.0 b |
NC | NC | ||||
TPSSh | NC | NC | NC | 52.2 a 0.0 b |
NC | 54.7 a 0.0 b |
NC | 0.0 b |
NC | NC | 57.9 a 0.0 b |
NC | NC | ||||||
wB97X-D | NC | NC | -8.0 a 0.0 b |
NC | 53.3 a 0.0 b |
NC | 56.1 a 0.0 b |
NC | 65.7 a 0.0 b |
NC | 62.6 a 0.0 b |
-27.1 a 0.0 b |
60.0 a 0.0 b |
NC | 59.8 a 0.0 b |
||||
B97D3 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
67.3 a 0.0 b |
0.0 b |
0.0 b |
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 | -49.1 a 0.0 b |
7.2 a 0.0 b |
-11.6 a 0.0 b |
41.2 a 0.0 b |
62.8 a 0.0 b |
62.8 a 0.0 b |
a | 86.8 a 0.0 b |
86.8 a 0.0 b |
74.1 a 0.0 b |
73.8 a 0.0 b |
80.5 a 0.0 b |
0.0 b |
72.1 a 0.0 b |
68.3 a 0.0 b |
|||
MP2=FULL | NC | 7.3 a 0.0 b |
NC | NC | 63.6 a 0.0 b |
63.6 a 0.0 b |
65.6 a 0.0 b |
88.1 a 0.0 b |
88.1 a 0.0 b |
76.8 a 0.0 b |
NC | 81.1 a 0.0 b |
76.7 a 0.0 b |
72.6 a 0.0 b |
74.9 a 0.0 b |
0.0 b |
|||
ROMP2 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||
MP3 | 35.3 a 0.0 b |
a | NC | NC | NC | ||||||||||||||
MP3=FULL | NC | NC | NC | 36.1 a 0.0 b |
NC | 39.9 a 0.0 b |
NC | NC | NC | NC | NC | NC | |||||||
MP4 | NC | 51.2 a 0.0 b |
NC | NC | NC | NC | |||||||||||||
MP4=FULL | NC | NC | NC | NC | NC | ||||||||||||||
B2PLYP | NC | NC | NC | NC | 52.4 a 0.0 b |
NC | NC | NC | NC | 58.8 a 0.0 b |
NC | NC | 58.4 a 0.0 b |
NC | 0.0 b |
||||
B2PLYP=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
Configuration interaction | CID | NC | NC | NC | 32.4 a 0.0 b |
NC | |||||||||||||
CISD | NC | NC | NC | 31.7 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -32.9 a 0.0 b |
NC | NC | 27.1 a 0.0 b |
27.1 a 0.0 b |
29.8 a 0.0 b |
46.8 a 0.0 b |
46.8 a 0.0 b |
40.4 a 0.0 b |
NC | NC | 39.2 a 0.0 b |
NC | 38.0 a 0.0 b |
||||
QCISD(T) | NC | NC | NC | NC | NC | NC | NC | ||||||||||||
QCISD(T)=FULL | NC | NC | NC | NC | NC | NC | |||||||||||||
Coupled Cluster | CCD | NC | NC | NC | 30.7 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
CCSD | 26.7 a 0.0 b |
40.0 a 0.0 b |
NC | NC | 39.0 a 0.0 b |
NC | 38.1 a 0.0 b |
||||||||||||
CCSD=FULL | 27.5 a 0.0 b |
43.4 a 0.0 b |
NC | NC | 44.5 a 0.0 b |
NC | 44.4 a 0.0 b |
||||||||||||
CCSD(T) | 34.4 a 0.0 b |
NC | NC | NC | NC | NC | |||||||||||||
CCSD(T)=FULL | 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 | -0.5 a 0.0 b |
19.2 a 0.0 b |
-1.7 a 0.0 b |
20.7 a 0.0 b |
-4.9 a 0.0 b |
-5.8 a 0.0 b |
25.5 a 0.0 b |
||
density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
B3LYP | 37.3 a 0.0 b |
43.7 a 0.0 b |
36.3 a 0.0 b |
45.4 a 0.0 b |
42.0 a 0.0 b |
41.2 a 0.0 b |
57.8 a 0.0 b |
|||
PBEPBE | 66.9 a 0.0 b |
|||||||||
wB97X-D | NC | NC | NC | NC | NC | NC | ||||
Moller Plesset perturbation | MP2 | 34.8 a 0.0 b |
55.4 a 0.0 b |
38.2 a 0.0 b |
56.9 a 0.0 b |
35.6 a 0.0 b |
33.5 a 0.0 b |
70.1 a 0.0 b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
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 |
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 |
|||
MP4// MP2/6-31G* | 0.0 b |
0.0 b |
|||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
0.0 b |
||
CCSD(T)// HF/6-31G* | 0.0 b |
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 |
||||
CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
CCSD(T)// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |