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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 | HOCN | 420053 | cyanic acid | ![]() |
|
b | HCNO | 506854 | fulminic acid | ![]() |
|
c | HNCO | 75138 | Isocyanic acid | 0.0 | ![]() |
semi-empirical | AM1 | 341.6 b 0.0 c |
---|---|---|
PM3 | 64.7 a 189.6 b 0.0 c |
|
PM6 | 157.6 b |
|
MNDOd | 0.0 c |
|
composite | G1 | 105.8 a 348.4 b 0.0 c |
G2MP2 | 109.7 a 348.2 b 0.0 c |
|
G2 | 108.5 a 349.3 b 0.0 c |
|
G3 | 107.5 a 344.7 b 0.0 c |
|
G3B3 | 103.4 a 333.2 b 0.0 c |
|
G3MP2 | 107.1 a 348.4 b 0.0 c |
|
G4 | 103.8 a 331.5 b 0.0 c |
|
CBS-Q | 107.9 a 351.8 b 0.0 c |
|
molecular mechanics | MM3 | 0.0 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -19.8 a 345.2 b 0.0 c |
84.2 a 402.8 b 0.0 c |
84.2 a 402.8 b 0.0 c |
85.8 a 379.2 b 0.0 c |
105.8 a 401.2 b 0.0 c |
99.6 a 407.1 b 0.0 c |
98.8 a 403.5 b 0.0 c |
110.5 a 408.9 b 0.0 c |
101.8 a 412.3 b 0.0 c |
104.8 a 408.1 b 0.0 c |
105.7 a 0.0 c |
98.7 a 407.7 b 0.0 c |
102.2 a 408.0 b 0.0 c |
103.5 a 406.8 b 0.0 c |
104.2 a 0.0 c |
103.0 a 407.5 b 0.0 c |
103.8 a 405.8 b 0.0 c |
103.5 a 350.2 b 0.0 c |
103.8 a 405.8 b 0.0 c |
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC | NC |
NC NC |
|||
BLYP | 69.4 a 265.2 b 0.0 c |
120.7 a 312.3 b 0.0 c |
120.7 a 312.3 b 0.0 c |
122.9 a 292.4 b 0.0 c |
126.7 a 300.0 b 0.0 c |
122.1 a 304.7 b 0.0 c |
120.1 a 306.2 b 0.0 c |
131.9 a 308.6 b 0.0 c |
124.5 a 312.1 b 0.0 c |
124.1 a 306.4 b 0.0 c |
NC |
299.7 b 0.0 c |
310.6 b 0.0 c |
0.0 c |
0.0 c |
|||||
B1B95 | 54.0 a 305.2 b 0.0 c |
116.0 a 357.2 b 0.0 c |
116.0 a 357.2 b 0.0 c |
116.8 a 335.6 b 0.0 c |
112.1 a 331.2 b 0.0 c |
117.9 a 352.4 b 0.0 c |
116.3 a 346.8 b 0.0 c |
128.6 a 350.9 b 0.0 c |
120.4 a 354.3 b 0.0 c |
347.2 b 0.0 c |
NC |
118.6 a 344.2 b 0.0 c |
108.3 a 340.1 b 0.0 c |
338.3 b 0.0 c |
NC |
108.3 a 272.9 b 0.0 c |
||||
B3LYP | 53.5 a 290.0 b 0.0 c |
115.1 a 338.9 b 0.0 c |
115.1 a 338.9 b 0.0 c |
116.8 a 315.3 b 0.0 c |
122.7 a 327.0 b 0.0 c |
117.9 a 331.8 b 0.0 c |
116.3 a 331.6 b 0.0 c |
128.2 a 336.7 b 0.0 c |
120.3 a 338.4 b 0.0 c |
120.5 a 334.0 b 0.0 c |
0.0 c |
119.1 a 335.0 b 0.0 c |
117.8 a 327.3 b 0.0 c |
119.8 a 335.9 b 0.0 c |
117.3 a 334.0 b 0.0 c |
119.7 a 335.7 b 0.0 c |
119.8 a 285.6 b 0.0 c |
|||
B3LYPultrafine | NC |
122.7 a 327.0 b 0.0 c |
NC |
116.3 a 331.7 b 0.0 c |
NC |
NC |
NC |
119.8 a 337.5 b 0.0 c |
NC |
119.7 a 335.7 b 0.0 c |
||||||||||
B3PW91 | 58.6 a 291.4 b 0.0 c |
119.2 a 340.6 b 0.0 c |
119.2 a 340.6 b 0.0 c |
119.8 a 317.6 b 0.0 c |
125.9 a 326.1 b 0.0 c |
120.8 a 332.6 b 0.0 c |
119.2 a 330.4 b 0.0 c |
131.9 a 334.3 b 0.0 c |
123.7 a 337.6 b 0.0 c |
123.1 a 331.8 b 0.0 c |
NC |
121.7 a 327.5 b 0.0 c |
122.7 a 333.8 b 0.0 c |
0.0 c |
122.7 a 283.2 b 0.0 c |
|||||
mPW1PW91 | 54.3 a 297.4 b 0.0 c |
114.2 a 343.2 b 0.0 c |
117.5 a 346.4 b 0.0 c |
118.0 a 322.6 b 0.0 c |
122.0 a 328.3 b 0.0 c |
116.8 a 332.9 b 0.0 c |
115.4 a 332.2 b 0.0 c |
128.1 a 336.7 b 0.0 c |
122.6 a 343.0 b 0.0 c |
122.2 a 337.2 b 0.0 c |
NC |
117.9 a 330.6 b 0.0 c |
118.9 a 335.9 b 0.0 c |
337.9 b 0.0 c |
NC |
118.9 a 284.4 b 0.0 c |
||||
M06-2X | NC |
NC |
96.9 a 358.1 b 0.0 c |
NC |
106.7 a 340.7 b 0.0 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
PBEPBE | 77.0 a 268.2 b 0.0 c |
126.0 a 316.4 b 0.0 c |
126.0 a 316.4 b 0.0 c |
127.5 a 296.1 b 0.0 c |
131.2 a 297.6 b 0.0 c |
126.4 a 302.6 b 0.0 c |
124.3 a 303.6 b 0.0 c |
136.9 a 306.0 b 0.0 c |
128.9 a 309.9 b 0.0 c |
127.9 a 303.7 b 0.0 c |
NC |
126.8 a 298.6 b 0.0 c |
127.2 a 307.1 b 0.0 c |
305.2 b 0.0 c |
127.0 a 307.5 b 0.0 c |
127.2 a 261.3 b 0.0 c |
||||
PBEPBEultrafine | NC |
131.2 a 297.6 b 0.0 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||
PBE1PBE | NC |
NC |
NC |
NC |
125.5 a 329.4 b 0.0 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
HSEh1PBE | NC |
118.8 a 344.9 b 0.0 c |
NC |
NC |
125.7 a 329.0 b 0.0 c |
NC |
118.9 a 333.3 b 0.0 c |
NC |
NC |
NC |
NC |
NC |
122.3 a 336.6 b 0.0 c |
NC |
NC |
|||||
TPSSh | 126.5 a 314.3 b 0.0 c |
NC |
120.2 a 0.0 c |
NC |
123.5 a 0.0 c |
NC |
NC |
123.2 a 321.7 b 0.0 c |
NC |
NC |
||||||||||
wB97X-D | 116.6 a 0.0 c |
122.2 a 339.1 b 0.0 c |
115.4 a 0.0 c |
119.9 a 0.0 c |
117.8 a 0.0 c |
115.4 a 0.0 c |
119.2 a 346.6 b 0.0 c |
119.0 a 0.0 c |
||||||||||||
B97D3 | 123.1 a 322.0 b 0.0 c |
129.5 a 304.0 b 0.0 c |
122.9 a 309.5 b 0.0 c |
127.3 a 315.4 b 0.0 c |
127.8 a 315.4 b 0.0 c |
125.6 a 312.4 b 0.0 c |
126.2 a 312.5 b 0.0 c |
126.0 a 313.0 b 0.0 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -2.9 a 266.5 b 0.0 c |
88.4 a 333.6 b 0.0 c |
88.4 a 333.6 b 0.0 c |
87.2 a 303.2 b 0.0 c |
105.6 a 316.5 b 0.0 c |
101.0 a 322.5 b 0.0 c |
b |
113.1 a 321.3 b 0.0 c |
101.4 a 327.9 b 0.0 c |
106.7 a 323.8 b 0.0 c |
101.3 a 323.7 b 0.0 c |
101.0 a 320.2 b 0.0 c |
103.9 a 323.0 b 0.0 c |
103.3 a 323.4 b 0.0 c |
NC |
103.9 a 278.0 b 0.0 c |
|||
MP2=FULL | NC NC |
88.4 a 331.6 b 0.0 c |
88.4 a 331.6 b 0.0 c |
87.2 a 303.1 b 0.0 c |
106.2 a 317.3 b 0.0 c |
101.7 a 323.3 b 0.0 c |
100.7 a 320.6 b 0.0 c |
113.4 a 321.4 b 0.0 c |
101.9 a 327.9 b 0.0 c |
NC NC |
NC |
101.5 a 320.2 b 0.0 c |
105.9 a 321.0 b 0.0 c |
323.6 b 0.0 c |
NC |
105.9 a 275.6 b 0.0 c |
||||
MP3 | 351.0 b 0.0 c |
329.0 b 0.0 c |
NC |
NC |
NC |
|||||||||||||||
MP3=FULL | 96.1 a 351.6 b 0.0 c |
91.2 a 354.9 b 0.0 c |
NC |
NC |
NC |
|||||||||||||||
MP4 | NC |
310.3 b 0.0 c |
NC |
NC |
NC |
107.7 a 316.3 b 0.0 c |
NC |
NC |
||||||||||||
MP4=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
B2PLYP | NC |
NC |
NC |
NC |
a b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
114.3 a 330.1 b 0.0 c |
NC |
NC |
|||||
B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
Configuration interaction | CID | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
CISD | 81.8 a 354.3 b 0.0 c |
NC NC |
NC NC |
103.1 a 360.8 b 0.0 c |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC NC |
79.6 a 330.3 b 0.0 c |
79.6 a 330.3 b 0.0 c |
79.8 a 305.3 b 0.0 c |
99.9 a 336.6 b 0.0 c |
95.4 a 342.0 b 0.0 c |
93.8 a 338.8 b 0.0 c |
107.2 a 346.1 b 0.0 c |
96.2 a 350.6 b 0.0 c |
NC NC |
NC |
96.5 a 341.8 b 0.0 c |
98.9 a 350.2 b 0.0 c |
NC |
NC |
98.9 a 298.5 b 0.0 c |
|||
QCISD(T) | 324.3 b 0.0 c |
NC |
NC |
NC |
NC |
NC |
||||||||||||||
QCISD(T)=FULL | NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||||
QCISD(TQ) | NC |
NC |
NC |
NC |
NC |
|||||||||||||||
QCISD(TQ)=FULL | NC |
NC |
NC |
NC |
||||||||||||||||
Coupled Cluster | CCD | NC NC |
67.6 a 337.9 b 0.0 c |
67.6 a 337.9 b 0.0 c |
68.9 a 314.4 b 0.0 c |
93.0 a 344.6 b 0.0 c |
88.6 a 351.0 b 0.0 c |
87.9 a 347.4 b 0.0 c |
100.4 a 351.1 b 0.0 c |
NC NC |
NC NC |
NC |
89.5 a 348.8 b 0.0 c |
93.8 a 354.2 b 0.0 c |
NC |
NC |
93.8 a 0.0 c |
|||
CCSD | 341.6 b 0.0 c |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
CCSD=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
CCSD(T) | 325.3 b 0.0 c |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
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 | cc-pVQZ | 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 | 78.7 a 355.0 b 0.0 c |
104.4 a 399.2 b 0.0 c |
75.9 a 354.4 b 0.0 c |
100.8 a 400.3 b 0.0 c |
83.5 a 368.2 b 0.0 c |
83.8 a 368.6 b 0.0 c |
103.8 a 407.0 b 0.0 c |
||
density functional | B1B95 | 114.1 a 258.6 b 0.0 c |
121.0 a 276.7 b 0.0 c |
|||||||
B3LYP | 107.3 a 304.0 b 0.0 c |
118.3 a 328.7 b 0.0 c |
105.0 a 301.1 b 0.0 c |
116.6 a 330.9 b 0.0 c |
113.7 a 307.6 b 0.0 c |
113.9 a 307.9 b 0.0 c |
120.3 a 335.3 b 0.0 c |
|||
PBEPBE | 127.7 a 307.7 b 0.0 c |
|||||||||
Moller Plesset perturbation | MP2 | 78.3 a 291.8 b 0.0 c |
103.4 a 319.6 b 0.0 c |
75.7 a 291.0 b 0.0 c |
101.4 a 317.4 b 0.0 c |
82.5 a 296.8 b 0.0 c |
82.3 a 297.0 b 0.0 c |
104.8 a 324.7 b 0.0 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 113.3 a 347.9 b 0.0 c |
0.0 c |
108.9 a 347.9 b 0.0 c |
0.0 c |
0.0 c |
108.9 a 347.9 b 0.0 c |
MP2FC// B3LYP/6-31G* | 109.0 a 334.7 b 0.0 c |
103.3 a 336.3 b 0.0 c |
104.6 a 334.7 b 0.0 c |
0.0 c |
0.0 c |
104.6 a 334.7 b 0.0 c |
|
MP2FC// MP2FC/6-31G* | 0.0 c |
0.0 c |
103.3 a 323.5 b 0.0 c |
102.4 a 324.5 b 0.0 c |
103.3 a 323.5 b 0.0 c |
||
MP4// HF/6-31G* | 114.7 a 0.0 c |
0.0 c |
22.7 a 0.0 c |
22.7 a 254.7 b 0.0 c |
|||
MP4// B3LYP/6-31G* | 107.5 a 0.0 c |
107.8 a 0.0 c |
107.8 a 330.2 b 0.0 c |
||||
MP4// MP2/6-31G* | 0.0 c |
106.9 a 317.8 b 0.0 c |
106.9 a 317.8 b 0.0 c |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
CCSD(T)// HF/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
|
CCSD// B3LYP/6-31G* | 99.4 a 352.4 b 0.0 c |
0.0 c |
0.0 c |
0.0 c |
|||
CCSD(T)// B3LYP/6-31G* | 104.1 a 0.0 c |
0.0 c |
0.0 c |
0.0 c |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 100.4 a 341.4 b 0.0 c |
100.4 a 341.4 b 0.0 c |
|||||
CCSD// MP2FC/6-31G* | 0.0 c |
0.0 c |
0.0 c |
93.2 a 348.0 b 0.0 c |
0.0 c |
||
CCSD(T)// MP2FC/6-31G* | 0.0 c |
0.0 c |
0.0 c |
97.3 a 334.6 b 0.0 c |
0.0 c |