Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | NCO- | 22400266 | cyanate | ||
b | CNO- | 82267150 | fulminate |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 221.9 b |
0.0 a 282.6 b |
0.0 a 282.6 b |
0.0 a 292.0 b |
0.0 a 317.0 b |
0.0 a 317.0 b |
0.0 a 308.1 b |
0.0 a 310.4 b |
0.0 a 310.4 b |
0.0 a 310.4 b |
0.0 a 310.5 b |
0.0 a 302.4 b |
0.0 a 308.4 b |
0.0 a 310.4 b |
0.0 a 308.9 b |
0.0 a 309.8 b |
0.0 a 309.8 b |
0.0 a 309.9 b |
|
density functional | LSDA | 0.0 a 271.0 b |
0.0 a 278.3 b |
0.0 a 278.3 b |
0.0 a 277.8 b |
0.0 a 272.7 b |
0.0 a 272.7 b |
0.0 a 263.9 b |
0.0 a 271.1 b |
0.0 a 271.1 b |
0.0 a 264.9 b |
0.0 a 255.4 b |
0.0 a 268.3 b |
0.0 a 264.5 b |
||||||
BLYP | 0.0 a 251.9 b |
0.0 a 264.9 b |
0.0 a 264.9 b |
0.0 a 266.8 b |
0.0 a 269.7 b |
0.0 a 269.7 b |
0.0 a 262.8 b |
0.0 a 268.1 b |
0.0 a 268.1 b |
0.0 a 264.0 b |
0.0 a 252.0 b |
0.0 a 268.9 b |
||||||||
B1B95 | 0.0 a 254.4 b |
0.0 a 270.1 b |
0.0 a 270.1 b |
0.0 a 268.6 b |
0.0 a 274.8 b |
0.0 a 274.8 b |
0.0 a 265.0 b |
0.0 a 269.7 b |
0.0 a 269.7 b |
0.0 a 267.4 b |
0.0 a 258.6 b |
0.0 a 267.6 b |
0.0 a 265.1 b |
0.0 a 266.8 b |
||||||
B3LYP | 0.0 a 256.5 b |
0.0 a 277.0 b |
0.0 a 277.0 b |
0.0 a 278.1 b |
0.0 a 283.5 b |
0.0 a 283.5 b |
0.0 a 275.7 b |
0.0 a 280.7 b |
0.0 a 280.7 b |
0.0 a 277.1 b |
0.0 a 281.8 b |
0.0 a 266.0 b |
0.0 a 280.4 b |
0.0 a 282.1 b |
0.0 a 275.6 b |
0.0 a 279.8 b |
0.0 a 279.8 b |
|||
B3LYPultrafine | 0.0 a 283.5 b |
0.0 a 279.8 b |
||||||||||||||||||
B3PW91 | 0.0 a 262.8 b |
0.0 a 280.8 b |
0.0 a 280.8 b |
0.0 a 280.9 b |
0.0 a 283.3 b |
0.0 a 283.3 b |
0.0 a 276.0 b |
0.0 a 280.4 b |
0.0 a 280.4 b |
0.0 a 276.8 b |
0.0 a 267.3 b |
0.0 a 278.6 b |
||||||||
mPW1PW91 | 0.0 a 263.5 b |
0.0 a 283.5 b |
0.0 a 283.5 b |
0.0 a 283.2 b |
0.0 a 286.1 b |
0.0 a 286.1 b |
0.0 a 278.7 b |
0.0 a 283.0 b |
0.0 a 283.0 b |
0.0 a 279.6 b |
0.0 a 270.4 b |
0.0 a 280.9 b |
||||||||
M06-2X | 0.0 a 284.9 b |
|||||||||||||||||||
PBEPBE | 0.0 a 261.8 b |
0.0 a 270.8 b |
0.0 a 270.8 b |
0.0 a 271.5 b |
0.0 a 269.9 b |
0.0 a 269.9 b |
0.0 a 262.8 b |
0.0 a 267.4 b |
0.0 a 267.4 b |
0.0 a 263.7 b |
0.0 a 253.5 b |
0.0 a 266.7 b |
||||||||
PBE1PBE | 0.0 a 285.6 b |
|||||||||||||||||||
TPSSh | 0.0 a 275.0 b |
0.0 a 268.9 b |
0.0 a 269.1 b |
0.0 a 271.1 b |
||||||||||||||||
wB97X-D | 0.0 a 283.1 b |
0.0 a 288.2 b |
0.0 a 280.3 b |
0.0 a 284.4 b |
0.0 a 284.5 b |
0.0 a 280.3 b |
0.0 a 282.6 b |
0.0 a 282.4 b |
||||||||||||
B97D3 | 0.0 a 270.0 b |
0.0 a 271.9 b |
0.0 a 264.6 b |
0.0 a 268.1 b |
0.0 a 270.3 b |
0.0 a 269.5 b |
0.0 a 267.6 b |
0.0 a 267.5 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 273.8 b |
0.0 a 296.1 b |
0.0 a 296.1 b |
0.0 a 299.7 b |
0.0 a 299.1 b |
0.0 a 299.1 b |
0.0 a 286.8 b |
0.0 a 289.7 b |
0.0 a 289.7 b |
0.0 a 293.8 b |
0.0 a 292.4 b |
0.0 a 281.3 b |
0.0 a 287.6 b |
0.0 a 286.4 b |
|||||
MP2=FULL | 0.0 a 273.8 b |
0.0 a 295.9 b |
0.0 a 295.9 b |
0.0 a 299.6 b |
0.0 a 300.2 b |
0.0 a 300.2 b |
0.0 a 287.4 b |
0.0 a 290.2 b |
0.0 a 290.2 b |
0.0 a 296.3 b |
0.0 a 281.7 b |
0.0 a 289.2 b |
0.0 a 286.9 b |
|||||||
MP3 | 0.0 a 297.5 b |
|||||||||||||||||||
MP3=FULL | 0.0 a 298.7 b |
0.0 a 286.8 b |
||||||||||||||||||
MP4 | 0.0 a 283.1 b |
0.0 a 288.8 b |
0.0 a 278.6 b |
|||||||||||||||||
B2PLYP | 0.0 a 283.9 b |
|||||||||||||||||||
Configuration interaction | CID | 0.0 a 282.4 b |
0.0 a 282.4 b |
0.0 a 288.6 b |
0.0 a 303.8 b |
0.0 a 295.2 b |
||||||||||||||
CISD | 0.0 a 280.9 b |
0.0 a 280.9 b |
0.0 a 286.6 b |
0.0 a 303.4 b |
0.0 a 295.2 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 271.4 b |
0.0 a 271.4 b |
0.0 a 277.1 b |
0.0 a 292.4 b |
0.0 a 292.4 b |
0.0 a 280.0 b |
0.0 a 283.7 b |
0.0 a 275.6 b |
|||||||||||
QCISD(T) | 0.0 a 289.9 b |
|||||||||||||||||||
Coupled Cluster | CCD | 0.0 a 277.5 b |
0.0 a 277.5 b |
0.0 a 284.3 b |
0.0 a 295.6 b |
0.0 a 295.6 b |
0.0 a 284.0 b |
0.0 a 285.7 b |
0.0 a 277.5 b |
|||||||||||
CCSD(T) | 0.0 a 292.4 b |
0.0 a 273.3 b |
0.0 a 280.8 b |
0.0 a 276.6 b |
0.0 a 280.3 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 | 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 255.0 b |
0.0 a 296.6 b |
0.0 a 255.3 b |
0.0 a 300.2 b |
0.0 a 271.6 b |
0.0 a 271.4 b |
0.0 a 308.8 b |
||
density functional | B3LYP | 0.0 a 242.4 b |
0.0 a 262.4 b |
0.0 a 241.3 b |
0.0 a 266.6 b |
0.0 a 259.5 b |
0.0 a 259.9 b |
0.0 a 278.8 b |
||
PBEPBE | 0.0 a 265.1 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 264.9 b |
0.0 a 281.3 b |
0.0 a 263.3 b |
0.0 a 280.6 b |
0.0 a 280.9 b |
0.0 a 280.3 b |
0.0 a 287.7 b |