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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 | 0.0 | ![]() |
b | ClOO | 17376099 | chloroperoxy radical | 0.7 | ![]() |
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 -699.5 b |
0.0 a -174.5 b |
0.0 a -174.5 b |
0.0 a -165.8 b |
0.0 a -380.1 b |
0.0 a -94.6 b |
0.0 a -58.0 b |
0.0 a -189.8 b |
0.0 a -98.6 b |
0.0 a -72.7 b |
0.0 a -91.1 b |
0.0 a -61.9 b |
0.0 a -90.7 b |
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ROHF | 0.0 a -420.8 b |
0.0 a -247.9 b |
0.0 a -181.4 b |
0.0 a -181.4 b |
0.0 a -173.1 b |
0.0 a -216.1 b |
0.0 a -108.3 b |
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density functional | LSDA | 0.0 a -518.4 b |
0.0 a -274.4 b |
0.0 a -86.4 b |
0.0 a -247.8 b |
0.0 a -85.0 b |
0.0 a -85.0 b |
0.0 a -70.5 b |
0.0 a -104.2 b |
0.0 a -104.2 b |
0.0 a -22.0 b |
0.0 a -118.1 b |
0.0 a -21.2 b |
0.0 a -75.1 b |
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BLYP | 0.0 a -481.7 b |
0.0 a -278.0 b |
0.0 a -137.6 b |
0.0 a -243.3 b |
0.0 a -123.5 b |
0.0 a -123.5 b |
0.0 a -105.7 b |
0.0 a -144.4 b |
0.0 a -144.4 b |
0.0 a -74.5 b |
0.0 a -152.8 b |
0.0 a -67.1 b |
0.0 a -107.0 b |
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B1B95 | 0.0 a -524.9 b |
0.0 a -124.6 b |
0.0 a -302.4 b |
0.0 a -122.7 b |
0.0 a -109.9 b |
0.0 a -152.9 b |
0.0 a -152.9 b |
0.0 a -159.7 b |
0.0 a -41.7 b |
0.0 a -99.5 b |
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B3LYP | 0.0 a -509.8 b |
0.0 a -300.0 b |
0.0 a -130.9 b |
0.0 a -278.0 b |
0.0 a -124.4 b |
0.0 a -124.4 b |
0.0 a -108.7 b |
0.0 a -152.1 b |
0.0 a -152.1 b |
0.0 a -64.4 b |
0.0 a -16.7 b |
0.0 a -128.6 b |
0.0 a -159.5 b |
0.0 a -60.3 b |
0.0 a -111.0 b |
0.0 a -49.0 b |
0.0 a -23.3 b |
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B3LYPultrafine | 0.0 a -124.5 b |
0.0 a -49.1 b |
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B3PW91 | 0.0 a -522.7 b |
0.0 a -294.4 b |
0.0 a -111.2 b |
0.0 a -277.5 b |
0.0 a -109.9 b |
0.0 a -109.9 b |
0.0 a -96.5 b |
0.0 a -136.4 b |
0.0 a -136.4 b |
0.0 a -46.7 b |
0.0 a -145.4 b |
0.0 a -44.7 b |
0.0 a -98.9 b |
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mPW1PW91 | 0.0 a -528.1 b |
0.0 a -297.5 b |
0.0 a -110.6 b |
0.0 a -290.6 b |
0.0 a -111.1 b |
0.0 a -111.1 b |
0.0 a -98.1 b |
0.0 a -139.7 b |
0.0 a -143.3 b |
0.0 a -48.2 b |
0.0 a -147.3 b |
0.0 a -43.8 b |
0.0 a -102.6 b |
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M06-2X | 0.0 a -128.4 b |
0.0 a -137.6 b |
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PBEPBE | 0.0 a -500.9 b |
0.0 a -275.0 b |
0.0 a -107.0 b |
0.0 a -107.0 b |
0.0 a -91.8 b |
0.0 a -129.3 b |
0.0 a -129.3 b |
0.0 a -53.0 b |
0.0 a -7.5 b |
0.0 a -137.2 b |
0.0 a -47.8 b |
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PBEPBEultrafine | 0.0 a -106.9 b |
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PBE1PBE | 0.0 a -112.3 b |
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HSEh1PBE | 0.0 a -301.2 b |
0.0 a -113.8 b |
0.0 a -100.4 b |
0.0 a -46.2 b |
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TPSSh | 0.0 a -112.6 b |
0.0 a -99.2 b |
0.0 a -55.3 b |
0.0 a -51.2 b |
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wB97X-D | 0.0 a -116.7 b |
0.0 a -122.8 b |
0.0 a -109.7 b |
0.0 a -152.0 b |
0.0 a -134.9 b |
0.0 a -78.5 b |
0.0 a -55.9 b |
0.0 a -46.0 b |
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B97D3 | 0.0 a -274.6 b |
0.0 a -116.7 b |
0.0 a -102.6 b |
0.0 a -138.8 b |
0.0 a -17.5 b |
0.0 a -118.6 b |
0.0 a -58.3 b |
0.0 a -48.3 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -578.7 b |
0.0 a -75.3 b |
0.0 a -181.1 b |
0.0 a -14.5 b |
0.0 a -14.5 b |
0.0 a -43.1 b |
0.0 a -43.1 b |
0.0 a 47.2 b |
0.0 a -29.8 b |
0.0 a -62.3 b |
0.0 a 43.1 b |
0.0 a -5.9 b |
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MP2=FULL | 0.0 a -578.5 b |
0.0 a -11.5 b |
0.0 a -11.5 b |
0.0 a 3.7 b |
0.0 a -41.4 b |
0.0 a -41.4 b |
0.0 a -60.8 b |
0.0 a -3.3 b |
0.0 a 69.8 b |
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MP3 | 0.0 a -86.2 b |
0.0 a -86.2 b |
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MP3=FULL | 0.0 a -82.9 b |
0.0 a -72.7 b |
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MP4 | 0.0 a -39.8 b |
0.0 a 16.6 b |
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B2PLYP | 0.0 a -82.0 b |
0.0 a -65.1 b |
0.0 a -20.2 b |
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B2PLYP=FULL | 0.0 a -317.8 b |
0.0 a -64.1 b |
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Configuration interaction | CID | 0.0 a -101.7 b |
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CISD | 0.0 a -102.9 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -110.5 b |
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Coupled Cluster | CCD | 0.0 a -85.3 b |
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CCSD | 0.0 a -110.0 b |
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CCSD(T) | 0.0 a -119.3 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 | 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 -183.2 b |
0.0 a -176.0 b |
0.0 a -59.8 b |
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density functional | B1B95 | 0.0 a -294.1 b |
0.0 a -96.0 b |
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B3LYP | 0.0 a -282.9 b |
0.0 a -116.5 b |
0.0 a -275.3 b |
0.0 a -110.4 b |
0.0 a -289.9 b |
0.0 a -19.9 b |
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PBEPBE | 0.0 a -9.2 b |
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Moller Plesset perturbation | MP2 | 0.0 a -186.8 b |
0.0 a -30.3 b |
0.0 a -176.7 b |
0.0 a -19.6 b |
0.0 a -198.2 b |
0.0 a -187.0 b |
0.0 a 78.2 b |