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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 |
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a | OClO+ | 10049044 | Chlorine dioxide cation | ![]() |
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b | ClOO+ | 17376099 | chloroperoxy cation | ![]() |
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 -386.9 b |
0.0 a -29.7 b |
0.0 a -79.9 b |
0.0 a -79.9 b |
0.0 a -82.5 b |
0.0 a -106.9 b |
0.0 a -106.9 b |
0.0 a 22.2 b |
0.0 a -121.2 b |
0.0 a -128.5 b |
0.0 a 2.3 b |
0.0 a 32.2 b |
0.0 a -107.1 b |
0.0 a 2.9 b |
0.0 a 32.2 b |
0.0 a 3.0 b |
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density functional | LSDA | 0.0 a -408.9 b |
0.0 a -212.8 b |
0.0 a 30.5 b |
0.0 a -241.2 b |
0.0 a -23.2 b |
0.0 a -23.2 b |
0.0 a -23.9 b |
0.0 a -38.4 b |
0.0 a -38.4 b |
0.0 a 50.0 b |
0.0 a -60.6 b |
0.0 a 36.9 b |
0.0 a 60.6 b |
0.0 a -41.9 b |
0.0 a 36.8 b |
0.0 a 60.6 b |
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BLYP | 0.0 a -377.9 b |
0.0 a -213.4 b |
0.0 a -23.1 b |
0.0 a -229.4 b |
0.0 a -56.8 b |
0.0 a -56.8 b |
0.0 a -56.7 b |
0.0 a -75.8 b |
0.0 a -75.8 b |
0.0 a 3.5 b |
0.0 a -92.2 b |
0.0 a -3.5 b |
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B1B95 | 0.0 a -440.7 b |
0.0 a 7.3 b |
0.0 a -282.9 b |
0.0 a -38.1 b |
0.0 a -38.1 b |
0.0 a -39.6 b |
0.0 a -56.1 b |
0.0 a -56.1 b |
0.0 a 35.5 b |
0.0 a -75.8 b |
0.0 a 24.3 b |
0.0 a 47.7 b |
0.0 a -58.1 b |
0.0 a 24.5 b |
0.0 a 47.6 b |
|||||
B3LYP | 0.0 a -414.9 b |
0.0 a -228.3 b |
0.0 a 2.5 b |
0.0 a -248.5 b |
0.0 a -36.5 b |
0.0 a -36.5 b |
0.0 a -37.1 b |
0.0 a -53.0 b |
0.0 a -53.0 b |
0.0 a 34.0 b |
0.0 a -60.0 b |
0.0 a -74.1 b |
0.0 a 24.2 b |
0.0 a 48.1 b |
0.0 a -54.1 b |
0.0 a 25.0 b |
0.0 a 48.2 b |
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B3LYPultrafine | 0.0 a -36.4 b |
0.0 a 25.1 b |
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B3PW91 | 0.0 a -424.1 b |
0.0 a -222.9 b |
0.0 a 24.4 b |
0.0 a -250.1 b |
0.0 a -23.7 b |
0.0 a -23.7 b |
0.0 a -25.3 b |
0.0 a -40.6 b |
0.0 a -40.6 b |
0.0 a 48.9 b |
0.0 a -59.9 b |
0.0 a 36.7 b |
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mPW1PW91 | 0.0 a -228.4 b |
0.0 a 28.9 b |
0.0 a -256.4 b |
0.0 a -20.7 b |
0.0 a -20.7 b |
0.0 a -22.4 b |
0.0 a -38.2 b |
0.0 a -38.2 b |
0.0 a 53.7 b |
0.0 a -56.8 b |
0.0 a 41.1 b |
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M06-2X | 0.0 a 9.1 b |
0.0 a -33.6 b |
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PBEPBE | 0.0 a -392.8 b |
0.0 a -209.7 b |
0.0 a 5.6 b |
0.0 a -233.5 b |
0.0 a -38.9 b |
0.0 a -38.9 b |
0.0 a -39.7 b |
0.0 a -59.3 b |
0.0 a -59.3 b |
0.0 a 24.4 b |
0.0 a -74.3 b |
0.0 a 15.9 b |
0.0 a 37.6 b |
0.0 a 37.8 b |
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PBE1PBE | 0.0 a -18.7 b |
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HSEh1PBE | 0.0 a -228.6 b |
0.0 a -20.5 b |
0.0 a -22.1 b |
0.0 a 41.3 b |
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TPSSh | 0.0 a -31.9 b |
0.0 a -33.5 b |
0.0 a 36.0 b |
0.0 a 26.0 b |
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wB97X-D | 0.0 a 28.1 b |
0.0 a -21.0 b |
0.0 a -22.6 b |
0.0 a -37.2 b |
0.0 a -47.4 b |
0.0 a -22.6 b |
0.0 a 41.4 b |
0.0 a 41.5 b |
||||||||||||
B97D3 | 0.0 a -208.2 b |
0.0 a -46.0 b |
0.0 a -47.1 b |
0.0 a -64.9 b |
0.0 a 52.9 b |
0.0 a -67.5 b |
0.0 a 10.6 b |
0.0 a 11.7 b |
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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 -281.3 b |
0.0 a -159.7 b |
0.0 a -155.6 b |
0.0 a 103.3 b |
0.0 a 103.3 b |
0.0 a 105.3 b |
0.0 a 80.0 b |
0.0 a 80.0 b |
0.0 a 163.3 b |
0.0 a 75.0 b |
0.0 a 60.1 b |
0.0 a 147.1 b |
0.0 a 87.0 b |
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MP2=FULL | 0.0 a -281.0 b |
0.0 a -159.2 b |
0.0 a -155.0 b |
0.0 a 106.5 b |
0.0 a 106.5 b |
0.0 a 108.5 b |
0.0 a 81.9 b |
0.0 a 81.9 b |
0.0 a 170.0 b |
0.0 a 61.9 b |
0.0 a 149.7 b |
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MP3 | 0.0 a -7.4 b |
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MP3=FULL | 0.0 a -3.2 b |
0.0 a -5.7 b |
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B2PLYP | 0.0 a 22.1 b |
0.0 a 71.7 b |
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Configuration interaction | CID | 0.0 a -273.4 b |
0.0 a -1.2 b |
0.0 a -292.6 b |
0.0 a -15.1 b |
0.0 a -47.8 b |
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CISD | 0.0 a -262.8 b |
0.0 a -2.8 b |
0.0 a -278.2 b |
0.0 a -16.1 b |
0.0 a -47.6 b |
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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 -21.1 b |
0.0 a -21.1 b |
0.0 a -22.7 b |
0.0 a -54.3 b |
0.0 a -54.3 b |
0.0 a 51.2 b |
0.0 a -75.3 b |
0.0 a 33.9 b |
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QCISD(T) | 0.0 a -14.4 b |
0.0 a -65.8 b |
0.0 a 39.0 b |
0.0 a -34.8 b |
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Coupled Cluster | CCD | 0.0 a -245.5 b |
0.0 a -2.6 b |
0.0 a -257.7 b |
0.0 a -1.5 b |
0.0 a -1.5 b |
0.0 a -2.8 b |
0.0 a -35.4 b |
0.0 a -35.4 b |
0.0 a 71.8 b |
0.0 a -57.8 b |
0.0 a 50.4 b |
0.0 a -28.9 b |
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CCSD | 0.0 a -20.5 b |
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CCSD(T) | 0.0 a -61.3 b |
0.0 a 43.8 b |
0.0 a -29.7 b |
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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 -108.2 b |
0.0 a -98.8 b |
0.0 a 56.8 b |
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density functional | B3LYP | 0.0 a -256.6 b |
0.0 a -44.9 b |
0.0 a -251.7 b |
0.0 a -37.7 b |
0.0 a -289.2 b |
0.0 a -278.0 b |
0.0 a 71.8 b |
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PBEPBE | 0.0 a 60.8 b |
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Moller Plesset perturbation | MP2 | 0.0 a -208.0 b |
0.0 a 72.3 b |
0.0 a -182.9 b |
0.0 a 81.8 b |
0.0 a -238.9 b |
0.0 a -235.3 b |
0.0 a 186.9 b |