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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 | C4H6N+ | 9000911 | pyrrole, protonated | ![]() |
|
| b | C4H6N+ | 910095204 | pyrrole, alpha-protonated | ![]() |
| composite | G1 | 0.0 a -80.7 b |
|---|---|---|
| G2MP2 | 0.0 a -78.9 b |
|
| G2 | 0.0 a -79.2 b |
|
| G3 | 0.0 a -79.8 b |
|
| G3B3 | 0.0 a -77.4 b |
|
| G4 | 0.0 a -77.1 b |
|
| CBS-Q | 0.0 a -80.6 b |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a -92.0 b |
0.0 a -75.9 b |
0.0 a -75.9 b |
0.0 a -92.8 b |
0.0 a -102.5 b |
0.0 a -98.2 b |
0.0 a -96.2 b |
0.0 a -99.0 b |
0.0 a -94.2 b |
0.0 a -97.2 b |
0.0 a -92.2 b |
0.0 a -96.2 b |
0.0 a -93.5 b |
0.0 a -95.2 b |
0.0 a -93.9 b |
| density functional | LSDA | 0.0 a -90.7 b |
0.0 a -81.4 b |
0.0 a -81.4 b |
0.0 a -92.6 b |
0.0 a -96.6 b |
0.0 a -92.6 b |
0.0 a -90.4 b |
0.0 a -91.7 b |
0.0 a -87.7 b |
0.0 a -91.1 b |
0.0 a -88.3 b |
0.0 a -90.7 b |
0.0 a -86.4 b |
0.0 a -88.9 b |
0.0 a -86.4 b |
| SVWN | 0.0 a -81.4 b |
0.0 a -96.6 b |
0.0 a -92.6 b |
0.0 a -90.4 b |
0.0 a -91.7 b |
0.0 a -87.7 b |
0.0 a -91.1 b |
0.0 a -90.7 b |
0.0 a -86.4 b |
0.0 a -88.9 b |
0.0 a -86.4 b |
|||||
| BLYP | 0.0 a -88.4 b |
0.0 a -80.3 b |
0.0 a -80.3 b |
0.0 a -91.3 b |
0.0 a -97.5 b |
0.0 a -93.4 b |
0.0 a -90.7 b |
0.0 a -91.3 b |
0.0 a -87.6 b |
0.0 a -91.4 b |
0.0 a -88.1 b |
0.0 a -90.3 b |
0.0 a -86.9 b |
0.0 a -89.3 b |
0.0 a -87.1 b |
|
| B1B95 | 0.0 a -87.8 b |
0.0 a -77.9 b |
0.0 a -77.9 b |
0.0 a -89.8 b |
0.0 a -96.0 b |
0.0 a -96.0 b |
0.0 a -89.9 b |
0.0 a -91.9 b |
0.0 a -87.8 b |
0.0 a -89.9 b |
0.0 a -87.2 b |
0.0 a -90.6 b |
0.0 a -86.5 b |
0.0 a -88.9 b |
||
| B3LYP | 0.0 a -87.3 b |
0.0 a -79.1 b |
0.0 a -79.1 b |
0.0 a -90.8 b |
0.0 a -97.4 b |
0.0 a -93.2 b |
0.0 a -90.8 b |
0.0 a -91.8 b |
0.0 a -87.8 b |
0.0 a -91.4 b |
0.0 a -87.9 b |
0.0 a -90.4 b |
0.0 a -87.1 b |
0.0 a -89.3 b |
0.0 a -87.3 b |
|
| B3LYPultrafine | 0.0 a -79.0 b |
0.0 a -97.4 b |
0.0 a -93.2 b |
0.0 a -90.8 b |
0.0 a -91.8 b |
0.0 a -88.0 b |
0.0 a -90.4 b |
0.0 a -87.1 b |
0.0 a -89.3 b |
0.0 a -87.3 b |
||||||
| B3PW91 | 0.0 a -90.2 b |
0.0 a -79.7 b |
0.0 a -79.7 b |
0.0 a -91.5 b |
0.0 a -97.4 b |
0.0 a -93.2 b |
0.0 a -91.3 b |
0.0 a -93.4 b |
0.0 a -89.3 b |
0.0 a -91.4 b |
0.0 a -88.9 b |
0.0 a -92.1 b |
0.0 a -88.0 b |
0.0 a -90.4 b |
0.0 a -88.1 b |
|
| mPW1PW91 | 0.0 a -90.2 b |
0.0 a -79.4 b |
0.0 a -79.4 b |
0.0 a -91.4 b |
0.0 a -97.5 b |
0.0 a -93.2 b |
0.0 a -91.1 b |
0.0 a -93.5 b |
0.0 a -89.3 b |
0.0 a -91.4 b |
0.0 a -88.6 b |
0.0 a -92.1 b |
0.0 a -87.9 b |
0.0 a -90.4 b |
0.0 a -88.0 b |
|
| M06-2X | 0.0 a -81.2 b |
0.0 a -69.5 b |
0.0 a -69.5 b |
0.0 a -80.5 b |
0.0 a -86.8 b |
0.0 a -83.1 b |
0.0 a -81.0 b |
0.0 a -83.1 b |
0.0 a -79.5 b |
0.0 a -81.1 b |
0.0 a -78.8 b |
0.0 a -81.1 b |
0.0 a -78.7 b |
0.0 a -79.8 b |
0.0 a -78.9 b |
|
| PBEPBE | 0.0 a -92.6 b |
0.0 a -82.0 b |
0.0 a -82.0 b |
0.0 a -93.0 b |
0.0 a -98.4 b |
0.0 a -94.2 b |
0.0 a -91.8 b |
0.0 a -93.5 b |
0.0 a -89.6 b |
0.0 a -92.1 b |
0.0 a -89.4 b |
0.0 a -92.5 b |
0.0 a -88.0 b |
0.0 a -90.8 b |
0.0 a -88.1 b |
|
| PBEPBEultrafine | 0.0 a -81.9 b |
0.0 a -98.3 b |
0.0 a -94.1 b |
0.0 a -91.7 b |
0.0 a -93.5 b |
0.0 a -89.4 b |
0.0 a -92.4 b |
0.0 a -88.0 b |
0.0 a -90.7 b |
0.0 a -88.1 b |
||||||
| PBE1PBE | 0.0 a -90.7 b |
0.0 a -79.5 b |
0.0 a -79.5 b |
0.0 a -91.5 b |
0.0 a -97.4 b |
0.0 a -97.4 b |
0.0 a -91.0 b |
0.0 a -93.4 b |
0.0 a -89.1 b |
0.0 a -91.3 b |
0.0 a -88.4 b |
0.0 a -91.8 b |
0.0 a -87.6 b |
0.0 a -90.1 b |
0.0 a -87.7 b |
|
| HSEh1PBE | 0.0 a -90.7 b |
0.0 a -79.9 b |
0.0 a -79.9 b |
0.0 a -91.7 b |
0.0 a -97.7 b |
0.0 a -93.4 b |
0.0 a -91.3 b |
0.0 a -93.5 b |
0.0 a -89.2 b |
0.0 a -91.5 b |
0.0 a -88.7 b |
0.0 a -91.9 b |
0.0 a -87.9 b |
0.0 a -90.2 b |
0.0 a -88.0 b |
|
| TPSSh | 0.0 a -92.4 b |
0.0 a -80.2 b |
0.0 a -80.2 b |
0.0 a -92.6 b |
0.0 a -99.5 b |
0.0 a -95.6 b |
0.0 a -93.5 b |
0.0 a -95.3 b |
0.0 a -91.4 b |
0.0 a -93.8 b |
0.0 a -89.4 b |
0.0 a -94.4 b |
0.0 a -90.2 b |
0.0 a -92.8 b |
0.0 a -90.4 b |
|
| wB97X-D | 0.0 a -87.7 b |
0.0 a -77.2 b |
0.0 a -77.2 b |
0.0 a -89.8 b |
0.0 a -95.5 b |
0.0 a -91.4 b |
0.0 a -89.6 b |
0.0 a -91.6 b |
0.0 a -87.6 b |
0.0 a -89.9 b |
0.0 a -85.8 b |
0.0 a -90.4 b |
0.0 a -86.8 b |
0.0 a -89.1 b |
0.0 a -87.0 b |
|
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a -68.0 b |
0.0 a -63.0 b |
0.0 a -63.0 b |
0.0 a -74.1 b |
0.0 a -84.3 b |
0.0 a -82.1 b |
0.0 a -79.6 b |
0.0 a -79.7 b |
0.0 a -76.0 b |
0.0 a -79.0 b |
0.0 a -74.4 b |
0.0 a -78.9 b |
0.0 a -74.8 b |
0.0 a -76.2 b |
0.0 a -74.3 b |
| MP2=FULL | 0.0 a -68.1 b |
0.0 a -63.0 b |
0.0 a -63.0 b |
0.0 a -74.1 b |
0.0 a -84.5 b |
0.0 a -82.3 b |
0.0 a -79.7 b |
0.0 a -79.9 b |
0.0 a -76.2 b |
0.0 a -81.6 b |
0.0 a -74.4 b |
0.0 a -79.1 b |
0.0 a -76.3 b |
0.0 a -76.8 b |
0.0 a -75.1 b |
|
| MP3 | 0.0 a -79.2 b |
0.0 a -75.4 b |
0.0 a -70.5 b |
0.0 a -75.1 b |
||||||||||||
| MP3=FULL | 0.0 a -55.0 b |
0.0 a -55.0 b |
0.0 a -66.2 b |
0.0 a -79.4 b |
0.0 a -77.9 b |
0.0 a -75.6 b |
0.0 a -75.3 b |
0.0 a -72.8 b |
0.0 a -78.3 b |
0.0 a -70.7 b |
0.0 a -75.4 b |
0.0 a -73.3 b |
||||
| MP4 | 0.0 a -60.9 b |
0.0 a -77.4 b |
0.0 a -75.1 b |
0.0 a -80.7 b |
||||||||||||
| MP4=FULL | 0.0 a -60.9 b |
0.0 a -77.7 b |
0.0 a -80.9 b |
|||||||||||||
| B2PLYP | 0.0 a -82.6 b |
0.0 a -74.6 b |
0.0 a -74.6 b |
0.0 a -86.6 b |
0.0 a -94.4 b |
0.0 a -90.8 b |
0.0 a -88.3 b |
0.0 a -89.4 b |
0.0 a -85.3 b |
0.0 a -88.6 b |
0.0 a -84.6 b |
0.0 a -88.0 b |
0.0 a -84.4 b |
0.0 a -86.3 b |
0.0 a -84.4 b |
|
| B2PLYP=FULL | 0.0 a -82.6 b |
0.0 a -74.6 b |
0.0 a -74.6 b |
0.0 a -86.6 b |
0.0 a -94.5 b |
0.0 a -90.8 b |
0.0 a -88.4 b |
0.0 a -89.5 b |
0.0 a -85.3 b |
0.0 a -89.3 b |
0.0 a -84.6 b |
0.0 a -88.1 b |
0.0 a -86.5 b |
|||
| B2PLYP=FULLultrafine | 0.0 a -86.6 b |
0.0 a -76.1 b |
0.0 a -76.1 b |
0.0 a -89.6 b |
0.0 a -97.3 b |
0.0 a -93.0 b |
0.0 a -90.8 b |
0.0 a -92.5 b |
0.0 a -88.2 b |
0.0 a -91.6 b |
0.0 a -86.5 b |
0.0 a -90.6 b |
0.0 a -87.5 b |
0.0 a -89.5 b |
0.0 a -87.9 b |
|
| Configuration interaction | CID | 0.0 a -63.0 b |
0.0 a -63.0 b |
0.0 a -76.1 b |
0.0 a -90.0 b |
0.0 a -86.7 b |
||||||||||
| CISD | 0.0 a -64.8 b |
0.0 a -64.8 b |
0.0 a -78.1 b |
0.0 a -91.0 b |
0.0 a -87.7 b |
|||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a -58.0 b |
0.0 a -58.0 b |
0.0 a -70.4 b |
0.0 a -83.9 b |
0.0 a -82.1 b |
0.0 a -80.2 b |
0.0 a -78.0 b |
0.0 a -75.5 b |
0.0 a -80.8 b |
0.0 a -78.7 b |
|||||
| QCISD(T) | 0.0 a -83.0 b |
0.0 a -74.1 b |
0.0 a -79.4 b |
|||||||||||||
| QCISD(T)=FULL | 0.0 a -83.3 b |
0.0 a -78.9 b |
0.0 a -79.9 b |
|||||||||||||
| Coupled Cluster | CCD | 0.0 a -49.6 b |
0.0 a -49.6 b |
0.0 a -60.9 b |
0.0 a -77.1 b |
0.0 a -75.8 b |
0.0 a -73.9 b |
0.0 a -73.9 b |
0.0 a -71.6 b |
0.0 a -74.9 b |
0.0 a -69.4 b |
0.0 a -74.1 b |
0.0 a -71.7 b |
0.0 a -72.1 b |
||
| CCSD | 0.0 a -82.0 b |
0.0 a -79.1 b |
0.0 a -73.8 b |
0.0 a -78.9 b |
0.0 a -75.7 b |
|||||||||||
| CCSD=FULL | 0.0 a -82.3 b |
0.0 a -82.0 b |
0.0 a -73.9 b |
0.0 a -79.1 b |
0.0 a -77.3 b |
0.0 a -77.4 b |
||||||||||
| CCSD(T) | 0.0 a -82.7 b |
0.0 a -80.5 b |
0.0 a -79.4 b |
0.0 a -73.8 b |
0.0 a -79.3 b |
0.0 a -76.7 b |
||||||||||
| CCSD(T)=FULL | 0.0 a -73.9 b |
0.0 a -79.5 b |
||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a -99.7 b |
0.0 a -110.4 b |
0.0 a -91.9 b |
0.0 a -99.6 b |
0.0 a -92.0 b |
0.0 a -91.9 b |
| density functional | B3LYP | 0.0 a -93.2 b |
0.0 a -100.8 b |
0.0 a -86.8 b |
0.0 a -92.0 b |
0.0 a -88.1 b |
0.0 a -88.2 b |
| wB97X-D | 0.0 a -93.7 b |
0.0 a -100.8 b |
0.0 a -86.8 b |
0.0 a -91.4 b |
0.0 a -88.3 b |
0.0 a -88.4 b |
|
| Moller Plesset perturbation | MP2 | 0.0 a -77.6 b |
0.0 a -89.3 b |
0.0 a -69.6 b |
0.0 a -78.6 b |
0.0 a -70.2 b |
0.0 a -69.9 b |