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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 | CNF | 866495150 | iso cyanogen fluoride | ![]() |
|
b | FCN | 1495507 | Cyanogen fluoride | 0.0 | ![]() |
semi-empirical | AM1 | 0.0 b |
---|---|---|
PM3 | 0.0 b |
|
composite | G1 | 265.3 a 0.0 b |
G2MP2 | 258.5 a 0.0 b |
|
G2 | 261.2 a 0.0 b |
|
G3 | 263.8 a 0.0 b |
|
G3B3 | 290.1 a 0.0 b |
|
G3MP2 | 0.0 b |
|
G4 | 287.0 a 0.0 b |
|
CBS-Q | 314.9 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 202.0 a 0.0 b |
276.5 a 0.0 b |
276.5 a 0.0 b |
275.4 a 0.0 b |
0.0 b |
300.3 a 0.0 b |
296.2 a 0.0 b |
301.3 a 0.0 b |
NC | 301.4 a 0.0 b |
302.9 a 0.0 b |
300.9 a 0.0 b |
295.3 a 0.0 b |
300.3 a 0.0 b |
301.6 a 0.0 b |
297.4 a 0.0 b |
301.4 a 0.0 b |
NC | 0.0 b |
301.4 a 0.0 b |
density functional | LSDA | 244.3 a 0.0 b |
281.5 a 0.0 b |
281.5 a 0.0 b |
274.2 a 0.0 b |
284.0 a 0.0 b |
284.0 a 0.0 b |
278.0 a 0.0 b |
290.0 a 0.0 b |
290.0 a 0.0 b |
284.6 a 0.0 b |
NC | NC | 279.2 a 0.0 b |
285.5 a 0.0 b |
281.1 a 0.0 b |
NC | 0.0 b |
|||
BLYP | 222.2 a 0.0 b |
263.6 a 0.0 b |
263.6 a 0.0 b |
256.0 a 0.0 b |
272.9 a 0.0 b |
272.9 a 0.0 b |
267.1 a 0.0 b |
278.0 a 0.0 b |
NC | 275.9 a 0.0 b |
NC | NC | 267.4 a 0.0 b |
276.8 a 0.0 b |
NC | 276.6 a 0.0 b |
0.0 b |
||||
B1B95 | 232.6 a 0.0 b |
288.4 a 0.0 b |
288.4 a 0.0 b |
287.2 a 0.0 b |
287.8 a 0.0 b |
298.9 a 0.0 b |
294.9 a 0.0 b |
303.2 a 0.0 b |
303.2 a 0.0 b |
287.7 a 0.0 b |
NC | NC | 294.4 a 0.0 b |
287.8 a 0.0 b |
285.2 a 0.0 b |
288.3 a 0.0 b |
0.0 b |
||||
B3LYP | 224.0 a 0.0 b |
273.6 a 0.0 b |
273.6 a 0.0 b |
268.0 a 0.0 b |
284.4 a 0.0 b |
284.4 a 0.0 b |
279.3 a 0.0 b |
288.9 a 0.0 b |
NC | 286.2 a 0.0 b |
NC | 288.4 a 0.0 b |
278.9 a 0.0 b |
287.3 a 0.0 b |
NC | 281.6 a 0.0 b |
287.6 a 0.0 b |
NC | 0.0 b |
||
B3LYPultrafine | NC | 284.4 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | 287.6 a 0.0 b |
||||||||||
B3PW91 | 229.0 a 0.0 b |
276.0 a 0.0 b |
276.0 a 0.0 b |
271.0 a 0.0 b |
285.2 a 0.0 b |
285.2 a 0.0 b |
280.8 a 0.0 b |
289.9 a 0.0 b |
NC | 286.7 a 0.0 b |
NC | NC | 280.9 a 0.0 b |
287.1 a 0.0 b |
NC | 287.4 a 0.0 b |
0.0 b |
||||
mPW1PW91 | 229.0 a 0.0 b |
277.8 a 0.0 b |
277.8 a 0.0 b |
272.8 a 0.0 b |
287.0 a 0.0 b |
287.0 a 0.0 b |
282.6 a 0.0 b |
291.4 a 0.0 b |
NC | 288.4 a 0.0 b |
NC | NC | 282.8 a 0.0 b |
288.4 a 0.0 b |
NC | NC | 0.0 b |
||||
M06-2X | NC | NC | 276.5 a 0.0 b |
NC | 285.7 a 0.0 b |
NC | NC | NC | NC | 286.7 a 0.0 b |
NC | NC | 287.9 a 0.0 b |
NC | 288.5 a 0.0 b |
||||||
PBEPBE | 231.8 a 0.0 b |
269.0 a 0.0 b |
269.0 a 0.0 b |
262.2 a 0.0 b |
275.7 a 0.0 b |
275.7 a 0.0 b |
270.4 a 0.0 b |
280.5 a 0.0 b |
NC | 277.7 a 0.0 b |
NC | NC | 271.4 a 0.0 b |
277.8 a 0.0 b |
NC | 277.7 a 0.0 b |
0.0 b |
||||
PBEPBEultrafine | NC | 275.7 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||
PBE1PBE | NC | NC | NC | NC | 287.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
HSEh1PBE | NC | 278.4 a 0.0 b |
NC | NC | 287.4 a 0.0 b |
NC | 282.8 a 0.0 b |
NC | NC | NC | NC | NC | NC | 288.4 a 0.0 b |
NC | NC | |||||
TPSSh | NC | NC | NC | NC | 276.8 a 0.0 b |
NC | 272.6 a 0.0 b |
NC | NC | 279.4 a 0.0 b |
NC | NC | NC | 279.1 a 0.0 b |
NC | NC | NC | NC | |||
wB97X-D | NC | NC | 273.9 a 0.0 b |
NC | 285.3 a 0.0 b |
NC | 281.1 a 0.0 b |
NC | a | NC | NC | 288.0 a 0.0 b |
268.0 a 0.0 b |
286.6 a 0.0 b |
NC | NC | 287.2 a 0.0 b |
NC | |||
B97D3 | NC | 266.9 a 0.0 b |
NC | NC | 276.2 a 0.0 b |
NC | 271.2 a 0.0 b |
NC | 280.3 a 0.0 b |
NC | 280.0 a 0.0 b |
279.8 a 0.0 b |
NC | 278.1 a 0.0 b |
NC | NC | 278.2 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 270.6 a 0.0 b |
309.6 a 0.0 b |
309.6 a 0.0 b |
313.1 a 0.0 b |
316.6 a 0.0 b |
316.6 a 0.0 b |
310.7 a 0.0 b |
318.1 a 0.0 b |
NC | 320.2 a 0.0 b |
NC | 319.1 a 0.0 b |
312.0 a 0.0 b |
314.7 a 0.0 b |
NC | 310.5 a 0.0 b |
315.1 a 0.0 b |
NC | 0.0 b |
|
MP2=FULL | 270.5 a 0.0 b |
309.4 a 0.0 b |
309.4 a 0.0 b |
313.0 a 0.0 b |
318.0 a 0.0 b |
318.0 a 0.0 b |
311.5 a 0.0 b |
318.6 a 0.0 b |
NC | 322.1 a 0.0 b |
NC | NC | 312.4 a 0.0 b |
317.3 a 0.0 b |
NC | 311.1 a 0.0 b |
317.6 a 0.0 b |
NC | 0.0 b |
||
MP3 | NC | a | NC | NC | NC | NC | |||||||||||||||
MP3=FULL | NC | NC | NC | 298.2 a 0.0 b |
NC | 291.6 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||
MP4 | 0.0 b |
274.8 a 0.0 b |
293.4 a 0.0 b |
NC | 0.0 b |
NC | NC | NC | 294.4 a 0.0 b |
NC | NC | ||||||||||
MP4=FULL | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||||
B2PLYP | NC | NC | NC | NC | 296.0 a 0.0 b |
NC | NC | NC | NC | 298.3 a 0.0 b |
NC | NC | NC | 297.1 a 0.0 b |
NC | 297.2 a 0.0 b |
|||||
B2PLYP=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
Configuration interaction | CID | 287.5 a 0.0 b |
NC | NC | 299.7 a 0.0 b |
NC | 0.0 b |
||||||||||||||
CISD | 283.3 a 0.0 b |
NC | NC | 298.8 a 0.0 b |
NC | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 b |
275.8 a 0.0 b |
NC | 277.6 a 0.0 b |
292.3 a 0.0 b |
292.3 a 0.0 b |
286.1 a 0.0 b |
292.4 a 0.0 b |
NC | 297.2 a 0.0 b |
NC | NC | 286.1 a 0.0 b |
292.8 a 0.0 b |
NC | 293.1 a 0.0 b |
0.0 b |
|||
QCISD(T) | 289.9 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | |||||||||||||
QCISD(T)=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||||
QCISD(TQ) | NC | NC | NC | NC | NC | NC | |||||||||||||||
QCISD(TQ)=FULL | NC | NC | NC | NC | NC | NC | |||||||||||||||
Coupled Cluster | CCD | 0.0 b |
288.3 a 0.0 b |
NC | 292.0 a 0.0 b |
297.3 a 0.0 b |
297.3 a 0.0 b |
291.5 a 0.0 b |
296.1 a 0.0 b |
NC | 300.7 a 0.0 b |
NC | NC | 290.6 a 0.0 b |
296.0 a 0.0 b |
NC | 296.7 a 0.0 b |
0.0 b |
|||
CCSD | 294.0 a 0.0 b |
298.4 a 0.0 b |
NC | NC | NC | 293.9 a 0.0 b |
NC | NC | 294.3 a 0.0 b |
NC | |||||||||||
CCSD=FULL | 295.7 a 0.0 b |
300.9 a 0.0 b |
NC | NC | NC | 297.4 a 0.0 b |
NC | NC | 297.8 a 0.0 b |
NC | |||||||||||
CCSD(T) | 290.3 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | 290.6 a 0.0 b |
NC | NC | NC | NC | 0.0 b |
||||||
CCSD(T)=FULL | NC | NC | NC | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | 246.8 a 0.0 b |
285.7 a 0.0 b |
250.5 a 0.0 b |
292.9 a 0.0 b |
259.5 a 0.0 b |
259.7 a 0.0 b |
301.3 a 0.0 b |
||
density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
B3LYP | 230.5 a 0.0 b |
261.2 a 0.0 b |
234.8 a 0.0 b |
268.8 a 0.0 b |
251.9 a 0.0 b |
252.2 a 0.0 b |
287.6 a 0.0 b |
|||
PBEPBE | 278.1 a 0.0 b |
|||||||||
wB97X-D | NC | NC | NC | NC | NC | NC | ||||
Moller Plesset perturbation | MP2 | 277.3 a 0.0 b |
301.4 a 0.0 b |
283.9 a 0.0 b |
305.2 a 0.0 b |
295.7 a 0.0 b |
296.0 a 0.0 b |
316.7 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* | 0.0 b |
0.0 b |
0.0 b |
||
MP2FC// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
MP2FC// MP2FC/6-31G* | 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 |
0.0 b |
|||
MP4// MP2/6-31G* | 0.0 b |
0.0 b |
||||
Coupled Cluster | CCSD// B3LYP/6-31G* | 0.0 b |
||||
CCSD(T)// B3LYP/6-31G* | 0.0 b |
|||||
CCSD// MP2FC/6-31G* | 0.0 b |
|||||
CCSD(T)// MP2FC/6-31G* | 0.0 b |