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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 | FONO | 96607237 | Nitrosyl hypofluorite | ![]() |
|
b | FNO2 | 10022501 | Nitryl fluoride | 0.0 | ![]() |
composite | G1 | 152.2 a 0.0 b |
---|---|---|
G2MP2 | 154.4 a 0.0 b |
|
G2 | 155.6 a 0.0 b |
|
G3 | 157.9 a 0.0 b |
|
G3B3 | 155.5 a 0.0 b |
|
G4 | 156.0 a 0.0 b |
|
CBS-Q | 157.1 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -130.5 a 0.0 b |
19.1 a 0.0 b |
19.1 a 0.0 b |
90.7 a 0.0 b |
148.7 a 0.0 b |
148.7 a 0.0 b |
151.1 a 0.0 b |
154.8 a 0.0 b |
154.8 a 0.0 b |
160.0 a 0.0 b |
143.2 a 0.0 b |
150.3 a 0.0 b |
157.1 a 0.0 b |
154.7 a 0.0 b |
156.7 a 0.0 b |
156.5 a 0.0 b |
|
density functional | LSDA | -11.9 a 0.0 b |
125.2 a 0.0 b |
125.2 a 0.0 b |
148.4 a 0.0 b |
178.9 a 0.0 b |
178.9 a 0.0 b |
165.1 a 0.0 b |
174.7 a 0.0 b |
174.7 a 0.0 b |
186.1 a 0.0 b |
166.4 a 0.0 b |
176.9 a 0.0 b |
175.8 a 0.0 b |
168.2 a 0.0 b |
170.5 a 0.0 b |
||
BLYP | -46.7 a 0.0 b |
71.6 a 0.0 b |
71.6 a 0.0 b |
110.2 a 0.0 b |
138.9 a 0.0 b |
138.9 a 0.0 b |
125.6 a 0.0 b |
134.5 a 0.0 b |
134.5 a 0.0 b |
145.7 a 0.0 b |
128.2 a 0.0 b |
136.0 a 0.0 b |
136.3 a 0.0 b |
128.3 a 0.0 b |
131.4 a 0.0 b |
|||
B1B95 | -46.1 a 0.0 b |
82.5 a 0.0 b |
82.5 a 0.0 b |
137.6 a 0.0 b |
169.5 a 0.0 b |
169.5 a 0.0 b |
171.9 a 0.0 b |
179.6 a 0.0 b |
179.5 a 0.0 b |
177.3 a 0.0 b |
173.3 a 0.0 b |
174.5 a 0.0 b |
178.1 a 0.0 b |
175.5 a 0.0 b |
177.6 a 0.0 b |
|||
B3LYP | -51.9 a 0.0 b |
75.2 a 0.0 b |
75.2 a 0.0 b |
126.9 a 0.0 b |
156.6 a 0.0 b |
156.6 a 0.0 b |
158.8 a 0.0 b |
166.6 a 0.0 b |
166.6 a 0.0 b |
164.6 a 0.0 b |
161.7 a 0.0 b |
161.1 a 0.0 b |
166.5 a 0.0 b |
162.8 a 0.0 b |
166.2 a 0.0 b |
|||
B3LYPultrafine | 75.2 a 0.0 b |
156.5 a 0.0 b |
156.5 a 0.0 b |
158.8 a 0.0 b |
166.6 a 0.0 b |
161.7 a 0.0 b |
161.1 a 0.0 b |
166.5 a 0.0 b |
162.8 a 0.0 b |
166.2 a 0.0 b |
||||||||
B3PW91 | -41.5 a 0.0 b |
87.6 a 0.0 b |
87.6 a 0.0 b |
138.6 a 0.0 b |
170.0 a 0.0 b |
170.0 a 0.0 b |
171.3 a 0.0 b |
180.2 a 0.0 b |
180.2 a 0.0 b |
177.9 a 0.0 b |
173.6 a 0.0 b |
174.2 a 0.0 b |
178.8 a 0.0 b |
175.3 a 0.0 b |
178.4 a 0.0 b |
|||
mPW1PW91 | -44.3 a 0.0 b |
86.7 a 0.0 b |
86.7 a 0.0 b |
139.9 a 0.0 b |
172.0 a 0.0 b |
172.0 a 0.0 b |
174.2 a 0.0 b |
182.3 a 0.0 b |
182.3 a 0.0 b |
179.9 a 0.0 b |
175.6 a 0.0 b |
176.6 a 0.0 b |
180.9 a 0.0 b |
177.9 a 0.0 b |
180.3 a 0.0 b |
|||
M06-2X | -68.7 a 0.0 b |
65.5 a 0.0 b |
65.5 a 0.0 b |
128.0 a 0.0 b |
158.2 a 0.0 b |
158.2 a 0.0 b |
161.1 a 0.0 b |
167.2 a 0.0 b |
167.2 a 0.0 b |
168.2 a 0.0 b |
160.2 a 0.0 b |
162.4 a 0.0 b |
168.7 a 0.0 b |
163.6 a 0.0 b |
168.1 a 0.0 b |
|||
PBEPBE | -31.7 a 0.0 b |
88.9 a 0.0 b |
88.9 a 0.0 b |
122.6 a 0.0 b |
154.6 a 0.0 b |
154.6 a 0.0 b |
140.2 a 0.0 b |
149.3 a 0.0 b |
149.3 a 0.0 b |
161.2 a 0.0 b |
142.3 a 0.0 b |
150.6 a 0.0 b |
151.2 a 0.0 b |
142.7 a 0.0 b |
145.9 a 0.0 b |
|||
PBEPBEultrafine | 88.9 a 0.0 b |
154.6 a 0.0 b |
154.6 a 0.0 b |
140.2 a 0.0 b |
149.3 a 0.0 b |
142.3 a 0.0 b |
150.6 a 0.0 b |
151.2 a 0.0 b |
142.8 a 0.0 b |
145.9 a 0.0 b |
||||||||
PBE1PBE | -42.5 a 0.0 b |
88.2 a 0.0 b |
88.2 a 0.0 b |
141.9 a 0.0 b |
174.3 a 0.0 b |
174.3 a 0.0 b |
176.3 a 0.0 b |
184.6 a 0.0 b |
184.6 a 0.0 b |
181.9 a 0.0 b |
177.6 a 0.0 b |
179.0 a 0.0 b |
182.7 a 0.0 b |
180.0 a 0.0 b |
182.0 a 0.0 b |
|||
HSEh1PBE | -42.6 a 0.0 b |
88.6 a 0.0 b |
88.6 a 0.0 b |
141.5 a 0.0 b |
173.7 a 0.0 b |
173.7 a 0.0 b |
175.6 a 0.0 b |
183.9 a 0.0 b |
183.8 a 0.0 b |
181.6 a 0.0 b |
177.4 a 0.0 b |
178.2 a 0.0 b |
182.4 a 0.0 b |
179.3 a 0.0 b |
181.7 a 0.0 b |
|||
TPSSh | -45.9 a 0.0 b |
72.7 a 0.0 b |
72.7 a 0.0 b |
123.4 a 0.0 b |
154.2 a 0.0 b |
154.2 a 0.0 b |
153.0 a 0.0 b |
159.7 a 0.0 b |
159.7 a 0.0 b |
161.9 a 0.0 b |
154.8 a 0.0 b |
156.7 a 0.0 b |
162.1 a 0.0 b |
156.0 a 0.0 b |
160.3 a 0.0 b |
|||
wB97X-D | -53.5 a 0.0 b |
84.4 a 0.0 b |
84.4 a 0.0 b |
136.1 a 0.0 b |
166.2 a 0.0 b |
166.2 a 0.0 b |
168.5 a 0.0 b |
176.6 a 0.0 b |
176.6 a 0.0 b |
174.4 a 0.0 b |
170.2 a 0.0 b |
171.1 a 0.0 b |
175.3 a 0.0 b |
172.3 a 0.0 b |
175.1 a 0.0 b |
|||
B97D3 | -37.4 a 0.0 b |
82.4 a 0.0 b |
82.4 a 0.0 b |
119.1 a 0.0 b |
152.7 a 0.0 b |
152.7 a 0.0 b |
138.4 a 0.0 b |
146.8 a 0.0 b |
146.8 a 0.0 b |
159.5 a 0.0 b |
145.4 a 0.0 b |
140.5 a 0.0 b |
147.9 a 0.0 b |
149.5 a 0.0 b |
140.6 a 0.0 b |
144.6 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -65.9 a 0.0 b |
70.2 a 0.0 b |
70.2 a 0.0 b |
119.6 a 0.0 b |
180.4 a 0.0 b |
180.4 a 0.0 b |
188.0 a 0.0 b |
199.8 a 0.0 b |
199.8 a 0.0 b |
200.0 a 0.0 b |
189.2 a 0.0 b |
191.6 a 0.0 b |
198.6 a 0.0 b |
196.4 a 0.0 b |
199.1 a 0.0 b |
||
MP2=FULL | -65.8 a 0.0 b |
70.4 a 0.0 b |
70.4 a 0.0 b |
119.7 a 0.0 b |
182.0 a 0.0 b |
182.0 a 0.0 b |
189.6 a 0.0 b |
201.5 a 0.0 b |
201.5 a 0.0 b |
204.2 a 0.0 b |
190.1 a 0.0 b |
192.5 a 0.0 b |
205.4 a 0.0 b |
197.8 a 0.0 b |
207.3 a 0.0 b |
|||
MP3 | 146.0 a 0.0 b |
149.0 a 0.0 b |
147.3 a 0.0 b |
153.5 a 0.0 b |
162.0 a 0.0 b |
|||||||||||||
MP3=FULL | 40.5 a 0.0 b |
40.5 a 0.0 b |
98.6 a 0.0 b |
147.6 a 0.0 b |
147.6 a 0.0 b |
150.5 a 0.0 b |
162.2 a 0.0 b |
162.2 a 0.0 b |
171.0 a 0.0 b |
148.1 a 0.0 b |
154.4 a 0.0 b |
169.2 a 0.0 b |
159.9 a 0.0 b |
169.8 a 0.0 b |
||||
MP4 | 50.6 a 0.0 b |
150.3 a 0.0 b |
169.7 a 0.0 b |
157.8 a 0.0 b |
159.3 a 0.0 b |
169.6 a 0.0 b |
161.9 a 0.0 b |
169.0 a 0.0 b |
||||||||||
MP4=FULL | 50.8 a 0.0 b |
152.0 a 0.0 b |
171.8 a 0.0 b |
160.3 a 0.0 b |
177.3 a 0.0 b |
163.7 a 0.0 b |
178.5 a 0.0 b |
|||||||||||
B2PLYP | -50.6 a 0.0 b |
69.8 a 0.0 b |
69.8 a 0.0 b |
121.2 a 0.0 b |
160.7 a 0.0 b |
160.7 a 0.0 b |
165.3 a 0.0 b |
173.6 a 0.0 b |
173.6 a 0.0 b |
172.1 a 0.0 b |
166.3 a 0.0 b |
167.3 a 0.0 b |
172.6 a 0.0 b |
170.2 a 0.0 b |
172.5 a 0.0 b |
|||
B2PLYP=FULL | -50.6 a 0.0 b |
69.8 a 0.0 b |
69.8 a 0.0 b |
121.3 a 0.0 b |
161.2 a 0.0 b |
161.2 a 0.0 b |
165.7 a 0.0 b |
174.1 a 0.0 b |
174.1 a 0.0 b |
173.3 a 0.0 b |
166.6 a 0.0 b |
167.6 a 0.0 b |
174.6 a 0.0 b |
170.6 a 0.0 b |
174.8 a 0.0 b |
|||
Configuration interaction | CID | 40.6 a 0.0 b |
40.6 a 0.0 b |
102.3 a 0.0 b |
154.3 a 0.0 b |
168.3 a 0.0 b |
||||||||||||
CISD | 40.3 a 0.0 b |
40.3 a 0.0 b |
100.0 a 0.0 b |
153.0 a 0.0 b |
167.5 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 23.1 a 0.0 b |
23.1 a 0.0 b |
75.3 a 0.0 b |
133.6 a 0.0 b |
133.6 a 0.0 b |
136.8 a 0.0 b |
150.1 a 0.0 b |
150.1 a 0.0 b |
155.9 a 0.0 b |
137.0 a 0.0 b |
141.3 a 0.0 b |
152.6 a 0.0 b |
145.7 a 0.0 b |
0.0 b |
|||
QCISD(T) | 136.9 a 0.0 b |
153.0 a 0.0 b |
140.6 a 0.0 b |
144.0 a 0.0 b |
154.1 a 0.0 b |
149.0 a 0.0 b |
153.6 a 0.0 b |
|||||||||||
QCISD(T)=FULL | 138.7 a 0.0 b |
142.9 a 0.0 b |
145.0 a 0.0 b |
161.5 a 0.0 b |
150.5 a 0.0 b |
162.4 a 0.0 b |
||||||||||||
Coupled Cluster | CCD | 28.0 a 0.0 b |
28.0 a 0.0 b |
87.9 a 0.0 b |
141.4 a 0.0 b |
141.4 a 0.0 b |
145.3 a 0.0 b |
156.4 a 0.0 b |
156.4 a 0.0 b |
162.9 a 0.0 b |
143.6 a 0.0 b |
149.0 a 0.0 b |
159.1 a 0.0 b |
154.7 a 0.0 b |
158.9 a 0.0 b |
|||
CCSD | 135.2 a 0.0 b |
156.9 a 0.0 b |
138.2 a 0.0 b |
142.6 a 0.0 b |
153.6 a 0.0 b |
147.7 a 0.0 b |
153.0 a 0.0 b |
|||||||||||
CCSD=FULL | 136.9 a 0.0 b |
161.4 a 0.0 b |
139.4 a 0.0 b |
143.6 a 0.0 b |
161.2 a 0.0 b |
149.2 a 0.0 b |
161.8 a 0.0 b |
|||||||||||
CCSD(T) | 137.4 a 0.0 b |
137.4 a 0.0 b |
141.6 a 0.0 b |
153.5 a 0.0 b |
153.5 a 0.0 b |
158.1 a 0.0 b |
141.3 a 0.0 b |
144.6 a 0.0 b |
154.7 a 0.0 b |
149.8 a 0.0 b |
154.3 a 0.0 b |
|||||||
CCSD(T)=FULL | 139.1 a 0.0 b |
142.5 a 0.0 b |
145.6 a 0.0 b |
162.1 a 0.0 b |
151.2 a 0.0 b |
163.0 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 72.9 a 0.0 b |
133.8 a 0.0 b |
78.8 a 0.0 b |
139.7 a 0.0 b |
74.4 a 0.0 b |
75.0 a 0.0 b |
157.8 a 0.0 b |
||
density functional | B3LYP | 106.3 a 0.0 b |
138.9 a 0.0 b |
108.6 a 0.0 b |
142.9 a 0.0 b |
116.2 a 0.0 b |
116.9 a 0.0 b |
168.2 a 0.0 b |
||
PBEPBE | 148.7 a 0.0 b |
|||||||||
wB97X-D | 114.4 a 0.0 b |
147.5 a 0.0 b |
116.9 a 0.0 b |
151.7 a 0.0 b |
121.7 a 0.0 b |
122.4 a 0.0 b |
||||
Moller Plesset perturbation | MP2 | 109.0 a 0.0 b |
166.7 a 0.0 b |
116.7 a 0.0 b |
169.9 a 0.0 b |
113.2 a 0.0 b |
113.6 a 0.0 b |
201.8 a 0.0 b |