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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 | C3H3+ | 2932787 | Propargyl cation | ![]() |
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| b | C3H3+ | 9000220 | cyclopropenyl cation | ![]() |
| composite | G1 | 0.0 a -102.5 b |
|---|---|---|
| G2MP2 | 0.0 a -104.8 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a -140.0 b |
0.0 a -46.9 b |
0.0 a -46.9 b |
0.0 a -62.8 b |
0.0 a -139.8 b |
0.0 a -141.0 b |
0.0 a -138.7 b |
0.0 a -133.3 b |
0.0 a -135.7 b |
0.0 a -143.9 b |
0.0 a -134.0 b |
0.0 a -139.3 b |
0.0 a -140.4 b |
0.0 a -141.2 b |
0.0 a -140.2 b |
0.0 a -140.3 b |
0.0 a -141.2 b |
0.0 a -140.5 b |
|
| density functional | LSDA | 0.0 a -119.8 b |
0.0 a -65.1 b |
0.0 a -65.1 b |
0.0 a -80.0 b |
0.0 a -128.4 b |
0.0 a -129.1 b |
0.0 a -127.5 b |
0.0 a -120.6 b |
0.0 a -123.0 b |
0.0 a -129.8 b |
0.0 a -128.1 b |
0.0 a -125.7 b |
0.0 a -126.2 b |
0.0 a -126.5 b |
0.0 a -125.5 b |
0.0 a -126.2 b |
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| BLYP | 0.0 a -83.7 b |
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| B1B95 | 0.0 a -127.5 b |
0.0 a -68.8 b |
0.0 a -68.8 b |
0.0 a -84.6 b |
0.0 a -139.1 b |
0.0 a -140.0 b |
0.0 a -138.4 b |
0.0 a -132.6 b |
0.0 a -135.0 b |
0.0 a -140.1 b |
0.0 a -139.0 b |
0.0 a -137.0 b |
0.0 a -138.1 b |
0.0 a -138.1 b |
0.0 a -137.0 b |
0.0 a -138.2 b |
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| B3LYP | 0.0 a -101.5 b |
0.0 a -40.7 b |
0.0 a -40.7 b |
0.0 a -54.6 b |
0.0 a -105.7 b |
0.0 a -106.7 b |
0.0 a -104.4 b |
0.0 a -97.7 b |
0.0 a -100.1 b |
0.0 a -106.2 b |
0.0 a -99.6 b |
0.0 a -105.2 b |
0.0 a -101.9 b |
0.0 a -102.7 b |
0.0 a -103.4 b |
0.0 a -101.8 b |
0.0 a -102.7 b |
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| B3LYPultrafine | 0.0 a -105.7 b |
0.0 a -101.8 b |
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| mPW1PW91 | 0.0 a -122.1 b |
0.0 a -61.5 b |
0.0 a -61.5 b |
0.0 a -75.3 b |
0.0 a -130.6 b |
0.0 a -131.6 b |
0.0 a -130.1 b |
0.0 a -124.2 b |
0.0 a -126.5 b |
0.0 a -132.3 b |
0.0 a -131.1 b |
0.0 a -128.6 b |
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| M06-2X | 0.0 a -69.1 b |
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| PBEPBE | 0.0 a -103.7 b |
0.0 a -50.5 b |
0.0 a -50.5 b |
0.0 a -63.1 b |
0.0 a -111.0 b |
0.0 a -112.0 b |
0.0 a -110.1 b |
0.0 a -104.6 b |
0.0 a -106.9 b |
0.0 a -112.0 b |
0.0 a -111.4 b |
0.0 a -107.9 b |
0.0 a -108.9 b |
0.0 a -109.0 b |
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| PBE1PBE | 0.0 a -134.4 b |
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| TPSSh | 0.0 a -121.3 b |
0.0 a -120.7 b |
0.0 a -122.2 b |
0.0 a -118.6 b |
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| wB97X-D | 0.0 a -59.6 b |
0.0 a -128.2 b |
0.0 a -127.7 b |
0.0 a -123.6 b |
0.0 a -123.1 b |
0.0 a -127.7 b |
0.0 a -126.9 b |
0.0 a -126.8 b |
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| B97D3 | 0.0 a -37.9 b |
0.0 a -102.9 b |
0.0 a -102.3 b |
0.0 a -98.4 b |
0.0 a -100.9 b |
0.0 a -96.5 b |
0.0 a -99.2 b |
0.0 a -99.2 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 -107.7 b |
0.0 a -33.3 b |
0.0 a -33.3 b |
0.0 a -51.0 b |
0.0 a -131.1 b |
0.0 a -132.1 b |
0.0 a -130.2 b |
0.0 a -123.9 b |
0.0 a -126.5 b |
0.0 a -132.0 b |
0.0 a -125.7 b |
0.0 a -126.0 b |
0.0 a -128.5 b |
0.0 a -123.5 b |
0.0 a -128.4 b |
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| MP2=FULL | 0.0 a -107.9 b |
0.0 a -33.4 b |
0.0 a -33.4 b |
0.0 a -51.2 b |
0.0 a -131.6 b |
0.0 a -132.5 b |
0.0 a -130.6 b |
0.0 a -124.9 b |
0.0 a -127.6 b |
0.0 a -134.1 b |
0.0 a -126.4 b |
0.0 a -131.5 b |
0.0 a -130.1 b |
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| MP3 | 0.0 a -135.0 b |
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| MP3=FULL | 0.0 a -135.4 b |
0.0 a -134.1 b |
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| MP4 | 0.0 a -20.6 b |
0.0 a -112.4 b |
0.0 a -108.8 b |
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| B2PLYP | 0.0 a -106.3 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 | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a -21.2 b |
0.0 a -21.2 b |
0.0 a -37.1 b |
0.0 a -117.3 b |
0.0 a -117.8 b |
0.0 a -116.2 b |
0.0 a -111.8 b |
0.0 a -113.9 b |
0.0 a -120.2 b |
0.0 a -112.8 b |
0.0 a -118.0 b |
||||||||
| Coupled Cluster | CCD | 0.0 a -35.4 b |
0.0 a -35.4 b |
0.0 a -52.9 b |
0.0 a -131.7 b |
0.0 a -132.4 b |
0.0 a -130.6 b |
0.0 a -125.2 b |
0.0 a -127.5 b |
0.0 a -132.7 b |
0.0 a -126.6 b |
0.0 a -130.1 b |
0.0 a -124.7 b |
0.0 a -130.4 b |
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| CCSD(T)=FULL | 0.0 a -111.8 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 -77.0 b |
0.0 a -157.1 b |
0.0 a -63.1 b |
0.0 a -139.6 b |
0.0 a -56.3 b |
0.0 a -55.9 b |
0.0 a -140.8 b |
||
| density functional | B3LYP | 0.0 a -63.7 b |
0.0 a -117.0 b |
0.0 a -52.3 b |
0.0 a -103.2 b |
0.0 a -50.3 b |
0.0 a -50.4 b |
0.0 a -102.7 b |
||
| PBEPBE | 0.0 a -108.7 b |
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| Moller Plesset perturbation | MP2 | 0.0 a -67.0 b |
0.0 a -143.4 b |
0.0 a -56.3 b |
0.0 a -132.6 b |
0.0 a -50.3 b |
0.0 a -50.0 b |
0.0 a -129.3 b |
| cc-pVTZ | aug-cc-pVTZ | ||
|---|---|---|---|
| Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | 0.0 a -128.6 b |
|
| MP2FC// MP2FC/6-31G* | 0.0 a -128.4 b |
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| Coupled Cluster | CCSD(T)// B3LYP/6-31G* | 0.0 a -112.3 b |
|
| CCSD// MP2FC/6-31G* | 0.0 a -122.5 b |
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| CCSD(T)// MP2FC/6-31G* | 0.0 a -112.4 b |