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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 | HNCO | 75138 | Isocyanic acid | 0.0 | ![]() |
b | HOCN | 420053 | cyanic acid | ![]() |
|
c | HCNO | 506854 | fulminic acid | ![]() |
composite | G1 | 0.0 a 105.6 b |
---|---|---|
G2MP2 | 0.0 a 109.5 b |
|
G3B3 | 0.0 a 279.0 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 | 0.0 a -20.0 b 289.2 c |
0.0 a 85.7 b 349.4 c |
0.0 a 85.7 b 349.4 c |
0.0 a 86.2 b 326.2 c |
0.0 a 105.6 b 344.3 c |
0.0 a 99.5 b 350.5 c |
0.0 a 98.7 b 347.2 c |
0.0 a 110.3 b 352.5 c |
0.0 a 101.7 b 355.9 c |
0.0 a 104.7 b 351.5 c |
0.0 a 105.6 b 351.9 c |
0.0 a 98.6 b 349.0 c |
0.0 a 101.9 b 351.6 c |
0.0 a 103.3 b 350.5 c |
0.0 a 104.1 b 350.7 c |
0.0 a 102.7 b 351.5 c |
0.0 a 103.6 b 349.6 c |
0.0 a 103.3 b 350.5 c |
0.0 a 103.6 b 349.6 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 |
||||||||
BLYP | 0.0 a 69.0 b 223.5 c |
0.0 a 120.6 b 262.3 c |
0.0 a 120.6 b 262.3 c |
0.0 a 122.6 b 242.4 c |
0.0 a 126.3 b 253.9 c |
0.0 a 121.7 b 258.4 c |
0.0 a 119.8 b 259.2 c |
0.0 a 131.6 b 262.9 c |
0.0 a 124.2 b 265.2 c |
0.0 a 123.8 b 260.8 c |
0.0 a 254.3 c |
0.0 a 264.5 c |
||||||||
B1B95 | 0.0 a 53.7 b 257.8 c |
0.0 a 116.3 b 304.9 c |
0.0 a 116.3 b 304.9 c |
0.0 a 116.8 b 281.6 c |
0.0 a 111.8 b 276.2 c |
0.0 a 117.7 b 297.5 c |
0.0 a 116.1 b 291.9 c |
0.0 a 128.3 b 296.7 c |
0.0 a 120.2 b 299.5 c |
0.0 a 292.8 c |
0.0 a 118.3 b 290.2 c |
0.0 a 108.1 b 285.6 c |
0.0 a 284.5 c |
0.0 a 108.1 b 271.4 c |
||||||
B3LYP | 0.0 a 53.2 b 244.7 c |
0.0 a 115.2 b 284.5 c |
0.0 a 115.2 b 284.5 c |
0.0 a 116.7 b 264.6 c |
0.0 a 122.4 b 274.5 c |
0.0 a 117.6 b 279.4 c |
0.0 a 116.0 b 279.6 c |
0.0 a 127.9 b 283.1 c |
0.0 a 120.0 b 286.2 c |
0.0 a 120.3 b 280.3 c |
0.0 a 285.7 c |
0.0 a 118.8 b 283.1 c |
0.0 a 117.5 b 275.2 c |
0.0 a 119.5 b 283.9 c |
0.0 a 117.0 b 282.4 c |
0.0 a 119.4 b 283.8 c |
0.0 a 119.5 b 283.9 c |
|||
B3LYPultrafine | 0.0 a 122.4 b 274.5 c |
0.0 a 116.0 b 279.6 c |
0.0 a 119.5 b 283.9 c |
0.0 a 119.4 b 283.8 c |
||||||||||||||||
B3PW91 | 0.0 a 58.3 b 245.4 c |
0.0 a 119.4 b 288.5 c |
0.0 a 119.4 b 288.5 c |
0.0 a 119.7 b 266.4 c |
0.0 a 125.6 b 273.2 c |
0.0 a 120.6 b 278.1 c |
0.0 a 119.0 b 277.8 c |
0.0 a 131.7 b 281.8 c |
0.0 a 123.4 b 285.2 c |
0.0 a 122.9 b 279.0 c |
0.0 a 121.4 b 274.5 c |
0.0 a 122.4 b 281.5 c |
0.0 a 280.4 c |
0.0 a 122.4 b 281.5 c |
||||||
mPW1PW91 | 0.0 a 54.0 b 250.3 c |
0.0 a 114.4 b 290.8 c |
0.0 a 117.7 b 294.0 c |
0.0 a 118.0 b 271.0 c |
0.0 a 121.7 b 274.9 c |
0.0 a 116.6 b 280.0 c |
0.0 a 115.2 b 279.5 c |
0.0 a 127.9 b 283.7 c |
0.0 a 122.4 b 289.9 c |
0.0 a 122.0 b 284.1 c |
0.0 a 117.6 b 277.5 c |
0.0 a 118.6 b 283.1 c |
0.0 a 285.4 c |
0.0 a 118.6 b 283.1 c |
||||||
M06-2X | 0.0 a 97.8 b 302.3 c |
0.0 a 106.4 b 284.4 c |
||||||||||||||||||
PBEPBE | 0.0 a 76.6 b 225.1 c |
0.0 a 125.9 b 265.9 c |
0.0 a 125.9 b 265.8 c |
0.0 a 127.3 b 244.9 c |
0.0 a 130.8 b 250.6 c |
0.0 a 126.0 b 255.3 c |
0.0 a 124.1 b 255.7 c |
0.0 a 136.6 b 259.6 c |
0.0 a 128.7 b 262.2 c |
0.0 a 127.6 b 257.2 c |
0.0 a 126.5 b 252.3 c |
0.0 a 126.9 b 260.3 c |
0.0 a 259.4 c |
0.0 a 126.7 b 260.1 c |
0.0 a 126.9 b 260.3 c |
|||||
PBEPBEultrafine | 0.0 a 130.8 b 250.5 c |
|||||||||||||||||||
PBE1PBE | 0.0 a 125.2 b 276.3 c |
|||||||||||||||||||
HSEh1PBE | 0.0 a 119.0 b 292.4 c |
0.0 a 125.4 b 274.0 c |
0.0 a 118.7 b 280.3 c |
0.0 a 122.1 b 283.8 c |
||||||||||||||||
TPSSh | 0.0 a 126.2 b 264.0 c |
0.0 a 119.9 b 267.8 c |
0.0 a 123.2 b |
0.0 a 122.9 b 272.6 c |
||||||||||||||||
wB97X-D | 0.0 a 117.0 b 300.8 c |
0.0 a 121.9 b 286.9 c |
0.0 a 115.2 b 291.2 c |
0.0 a 119.7 b 298.1 c |
0.0 a 117.6 b 293.0 c |
0.0 a 115.2 b 276.4 c |
0.0 a 119.0 b 294.1 c |
0.0 a 118.7 b 293.6 c |
||||||||||||
B97D3 | 0.0 a 123.0 b 271.5 c |
0.0 a 129.2 b 256.9 c |
0.0 a 122.6 b 261.7 c |
0.0 a 127.0 b 267.7 c |
0.0 a 127.5 b 267.7 c |
0.0 a 125.4 b 264.8 c |
0.0 a 125.9 b 265.6 c |
0.0 a 125.7 b 265.7 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 | 0.0 a -3.4 b 225.6 c |
0.0 a 88.0 b 282.5 c |
0.0 a 88.0 b 282.5 c |
0.0 a 86.5 b 261.6 c |
0.0 a 105.2 b 271.1 c |
0.0 a 100.6 b 277.0 c |
0.0 a 112.7 b 276.0 c |
0.0 a 101.0 b 281.9 c |
0.0 a 106.4 b 278.0 c |
0.0 a 101.0 b 278.4 c |
0.0 a 100.6 b 275.5 c |
0.0 a 103.5 b 277.4 c |
0.0 a 102.8 b 278.8 c |
0.0 a 103.5 b 277.5 c |
|||||
MP2=FULL | NC NC |
0.0 a 88.1 b 282.3 c |
0.0 a 88.1 b 282.3 c |
0.0 a 86.6 b 261.5 c |
0.0 a 105.8 b 271.2 c |
0.0 a 101.3 b 277.1 c |
0.0 a 100.4 b 274.3 c |
0.0 a 113.1 b 275.8 c |
0.0 a 101.6 b 281.6 c |
NC NC |
0.0 a 101.1 b 275.5 c |
0.0 a 105.6 b 275.1 c |
0.0 a 278.6 c |
0.0 a 105.6 b 275.1 c |
||||||
MP3 | 0.0 a 297.8 c |
0.0 a 274.5 c |
||||||||||||||||||
MP3=FULL | 0.0 a 95.8 b 298.0 c |
0.0 a 90.9 b 301.6 c |
||||||||||||||||||
MP4 | 0.0 a 266.7 c |
0.0 a 107.4 b 272.3 c |
||||||||||||||||||
B2PLYP | 0.0 a 116.9 b 273.7 c |
0.0 a 114.0 b 281.6 c |
||||||||||||||||||
Configuration interaction | CID | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
CISD | 0.0 a 81.7 b 303.0 c |
NC NC |
NC NC |
0.0 a 102.8 b 306.8 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 |
0.0 a 79.4 b 281.3 c |
0.0 a 79.4 b 281.3 c |
0.0 a 79.2 b 259.8 c |
0.0 a 99.5 b |
0.0 a 94.9 b 292.2 c |
0.0 a 93.4 b |
0.0 a 106.9 b 293.2 c |
0.0 a 95.9 b 299.2 c |
NC NC |
0.0 a 96.1 b 293.9 c |
0.0 a 98.6 b 296.7 c |
0.0 a 98.6 b 296.8 c |
||||||
QCISD(T) | 0.0 a 278.4 c |
|||||||||||||||||||
Coupled Cluster | CCD | NC NC |
0.0 a 67.4 b 287.8 c |
0.0 a 67.4 b 287.8 c |
0.0 a 68.3 b 265.9 c |
0.0 a 92.6 b 292.2 c |
0.0 a 88.2 b 298.2 c |
0.0 a 87.5 b 295.1 c |
0.0 a 100.0 b 298.6 c |
NC NC |
NC NC |
0.0 a 89.1 b |
0.0 a 93.5 b 301.7 c |
0.0 a 93.5 b |
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CCSD | 0.0 a 289.6 c |
|||||||||||||||||||
CCSD(T) | 0.0 a 279.0 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 80.4 b 303.1 c |
0.0 a 104.2 b 343.3 c |
0.0 a 76.6 b 302.7 c |
0.0 a 100.7 b 342.0 c |
0.0 a 84.4 b 315.6 c |
0.0 a 84.7 b 316.0 c |
0.0 a 103.6 b 350.7 c |
||
density functional | B1B95 | 0.0 a 115.3 b 259.6 c |
0.0 a 120.8 b 275.2 c |
|||||||
B3LYP | 0.0 a 107.8 b 252.7 c |
0.0 a 118.0 b 277.6 c |
0.0 a 105.0 b 249.6 c |
0.0 a 116.2 b 278.6 c |
0.0 a 114.3 b 255.3 c |
0.0 a 114.4 b 255.7 c |
0.0 a 120.1 b 284.3 c |
|||
PBEPBE | 0.0 a 127.4 b 260.2 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 78.0 b 249.8 c |
0.0 a 103.1 b 275.0 c |
0.0 a 75.2 b 249.5 c |
0.0 a 101.0 b 273.7 c |
0.0 a 82.2 b 254.5 c |
0.0 a 82.0 b 254.7 c |
0.0 a 104.5 b 278.6 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* | 0.0 a 113.1 b |
0.0 a 108.8 b |
0.0 a 108.8 b |
|||
MP2FC// B3LYP/6-31G* | 0.0 a 108.7 b |
0.0 a 102.9 b |
0.0 a 104.3 b |
0.0 a 104.3 b |
|||
MP2FC// MP2FC/6-31G* | 0.0 a 102.9 b |
0.0 a 102.0 b |
0.0 a 104.5 b |
0.0 a 102.9 b |
|||
MP4// HF/6-31G* | 0.0 a 114.6 b 1956.6 c |
0.0 a 22.5 b 1860.3 c |
0.0 a 22.5 b |
||||
MP4// B3LYP/6-31G* | 0.0 a 107.1 b 1655.0 c |
0.0 a 107.5 b 1963.8 c |
0.0 a 107.5 b |
||||
MP4// MP2/6-31G* | 0.0 a 106.5 b |
0.0 a 106.5 b |
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Coupled Cluster | CCSD// B3LYP/6-31G* | 0.0 a 99.1 b |
|||||
CCSD(T)// B3LYP/6-31G* | 0.0 a 103.8 b 1946.4 c |
0.0 a 99.5 b |
|||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 100.1 b |
0.0 a 100.1 b |
|||||
CCSD// MP2FC/6-31G* | 0.0 a 92.7 b |
0.0 a 96.6 b |
|||||
CCSD(T)// MP2FC/6-31G* | 0.0 a 96.9 b |
0.0 a 100.4 b |