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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 |
---|---|---|---|---|---|
a | C4H6N+ | 9000911 | pyrrole, protonated | ![]() |
|
b | C4H6N+ | 910095135 | pyrrole, beta-protonated | ![]() |
|
c | C4H6N+ | 910095204 | pyrrole, alpha-protonated | ![]() |
composite | G1 | 0.0 a -80.7 c |
---|---|---|
G2MP2 | 0.0 a -78.9 c |
|
G2 | 0.0 a -61.7 b -79.2 c |
|
G3 | 0.0 a -62.1 b -79.8 c |
|
G3B3 | 0.0 a -60.8 b -77.4 c |
|
G4 | 0.0 a -61.0 b -77.1 c |
|
CBS-Q | 0.0 a -62.6 b -80.6 c |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -68.0 b -92.0 c |
0.0 a -51.6 b -76.0 c |
0.0 a -51.6 b -76.0 c |
0.0 a -63.2 b -92.8 c |
0.0 a -73.2 b -102.5 c |
0.0 a -69.5 b -98.2 c |
0.0 a -67.6 b -96.2 c |
0.0 a -69.7 b -99.0 c |
0.0 a -65.9 b -94.2 c |
0.0 a -68.6 b -97.2 c |
0.0 a -65.0 b -92.4 c |
0.0 a -68.1 b -96.3 c |
0.0 a -65.5 b -93.5 c |
0.0 a -67.3 b -95.2 c |
0.0 a -65.9 b -93.9 c |
0.0 a -93.9 c |
|
density functional | LSDA | 0.0 a -71.9 b -90.7 c |
0.0 a -67.6 b -81.4 c |
0.0 a -67.6 b -81.4 c |
0.0 a -75.3 b -92.6 c |
0.0 a -79.3 b -96.6 c |
0.0 a -76.2 b -92.6 c |
0.0 a -74.1 b -90.4 c |
0.0 a -75.4 b -91.7 c |
0.0 a -72.4 b -87.7 c |
0.0 a -74.8 b -91.1 c |
0.0 a -72.9 b -88.3 c |
0.0 a -76.0 b -90.7 c |
0.0 a -71.0 b -86.4 c |
0.0 a -73.1 b -88.9 c |
0.0 a -70.8 b -86.4 c |
||
BLYP | 0.0 a -66.1 b -88.4 c |
0.0 a -61.5 b -80.3 c |
0.0 a -61.5 b -80.3 c |
0.0 a -69.1 b -91.3 c |
0.0 a -75.2 b -97.5 c |
0.0 a -71.9 b -93.4 c |
0.0 a -69.5 b -90.7 c |
0.0 a -70.1 b -91.3 c |
0.0 a -67.3 b -87.6 c |
0.0 a -70.2 b -91.4 c |
0.0 a -67.7 b -88.1 c |
0.0 a -70.8 b -90.3 c |
0.0 a -66.5 b -86.9 c |
0.0 a -68.8 b -89.3 c |
0.0 a -66.4 b -87.1 c |
|||
B1B95 | 0.0 a -66.9 b -87.8 c |
0.0 a -60.2 b -77.9 c |
0.0 a -60.2 b -77.9 c |
0.0 a -68.6 b -89.8 c |
0.0 a -74.7 b -96.0 c |
0.0 a -74.7 b -96.0 c |
0.0 a -69.5 b -89.9 c |
0.0 a -71.0 b -91.9 c |
0.0 a -67.9 b -87.8 c |
0.0 a -69.3 b -89.9 c |
0.0 a -67.6 b -87.3 c |
0.0 a -71.3 b -90.6 c |
0.0 a -66.5 b -86.5 c |
0.0 a -68.9 b -88.9 c |
NC NC |
|||
B3LYP | 0.0 a -64.8 b -87.3 c |
0.0 a -59.6 b -79.1 c |
0.0 a -59.6 b -79.1 c |
0.0 a -67.5 b -90.8 c |
0.0 a -73.9 b -97.4 c |
0.0 a -70.6 b -93.2 c |
0.0 a -68.3 b -90.8 c |
0.0 a -69.2 b -91.8 c |
0.0 a -66.2 b -87.8 c |
0.0 a -68.9 b -91.4 c |
0.0 a -66.4 b -88.0 c |
0.0 a -69.5 b -90.4 c |
0.0 a -65.5 b -87.1 c |
0.0 a -67.5 b -89.3 c |
0.0 a -65.4 b -87.3 c |
|||
B3LYPultrafine | 0.0 a -59.5 b -79.0 c |
0.0 a -73.8 b -97.4 c |
0.0 a -70.5 b -93.2 c |
0.0 a -68.3 b -90.8 c |
0.0 a -69.2 b -91.8 c |
0.0 a -66.4 b -88.0 c |
0.0 a -69.5 b -90.4 c |
0.0 a -65.5 b -87.1 c |
0.0 a -67.5 b -89.3 c |
0.0 a -65.4 b -87.3 c |
||||||||
B3PW91 | 0.0 a -68.2 b -90.2 c |
0.0 a -61.4 b -79.7 c |
0.0 a -61.4 b -79.7 c |
0.0 a -69.4 b -91.5 c |
0.0 a -75.3 b -97.4 c |
0.0 a -71.9 b -93.3 c |
0.0 a -70.1 b -91.3 c |
0.0 a -71.8 b -93.4 c |
0.0 a -68.6 b -89.3 c |
0.0 a -70.1 b -91.4 c |
0.0 a -68.5 b -88.9 c |
0.0 a -72.0 b -92.1 c |
0.0 a -67.5 b -88.0 c |
0.0 a -69.7 b -90.4 c |
0.0 a -67.4 b -88.1 c |
|||
mPW1PW91 | 0.0 a -68.1 b -90.2 c |
0.0 a -60.9 b -79.5 c |
0.0 a -60.9 b -79.5 c |
0.0 a -69.1 b -91.4 c |
0.0 a -75.1 b -97.5 c |
0.0 a -71.6 b -93.2 c |
0.0 a -69.7 b -91.1 c |
0.0 a -71.6 b -93.5 c |
0.0 a -68.4 b -89.3 c |
0.0 a -69.8 b -91.4 c |
0.0 a -68.0 b -88.6 c |
0.0 a -71.7 b -92.1 c |
0.0 a -67.1 b -87.9 c |
0.0 a -69.4 b -90.4 c |
0.0 a -67.0 b -88.0 c |
|||
M06-2X | 0.0 a -61.7 b -81.2 c |
0.0 a -53.8 b -69.5 c |
0.0 a -53.8 b -69.5 c |
0.0 a -61.3 b -80.5 c |
0.0 a -67.8 b -86.8 c |
0.0 a -64.8 b -83.1 c |
0.0 a -62.8 b -81.0 c |
0.0 a -64.4 b -83.1 c |
0.0 a -61.6 b -79.5 c |
0.0 a -63.1 b -81.1 c |
0.0 a -61.3 b -78.8 c |
0.0 a -64.2 b -81.1 c |
0.0 a -60.5 b -78.7 c |
0.0 a -62.3 b -79.8 c |
0.0 a -60.5 b -78.9 c |
|||
PBEPBE | 0.0 a -71.4 b -92.6 c |
0.0 a -65.2 b -82.0 c |
0.0 a -65.2 b -82.0 c |
0.0 a -72.9 b -93.0 c |
0.0 a -78.2 b -98.4 c |
0.0 a -74.9 b -94.2 c |
0.0 a -72.7 b -91.8 c |
0.0 a -74.2 b -93.5 c |
0.0 a -71.2 b -89.6 c |
0.0 a -72.9 b -92.1 c |
0.0 a -71.1 b -89.4 c |
0.0 a -74.8 b -92.5 c |
0.0 a -69.6 b -88.0 c |
0.0 a -72.2 b -90.8 c |
0.0 a -69.4 b -88.1 c |
|||
PBEPBEultrafine | 0.0 a -65.1 b -81.9 c |
0.0 a -78.2 b -98.3 c |
0.0 a -74.9 b -94.1 c |
0.0 a -72.6 b -91.7 c |
0.0 a -74.1 b -93.5 c |
0.0 a -71.1 b -89.4 c |
0.0 a -74.7 b -92.4 c |
0.0 a -69.6 b -88.0 c |
0.0 a -72.1 b -90.7 c |
0.0 a -69.4 b -88.1 c |
||||||||
PBE1PBE | 0.0 a -68.8 b -90.7 c |
0.0 a -61.5 b -79.5 c |
0.0 a -61.5 b -79.5 c |
0.0 a -69.7 b -91.5 c |
0.0 a -75.5 b -97.4 c |
0.0 a -75.5 b -97.4 c |
0.0 a -70.1 b -91.0 c |
0.0 a -72.0 b -93.4 c |
0.0 a -68.7 b -89.1 c |
0.0 a -70.2 b -91.3 c |
0.0 a -68.3 b -88.4 c |
0.0 a -72.0 b -91.8 c |
0.0 a -67.2 b -87.6 c |
0.0 a -69.6 b -90.1 c |
0.0 a -67.2 b -87.7 c |
|||
HSEh1PBE | 0.0 a -68.7 b -90.7 c |
0.0 a -61.7 b -79.9 c |
0.0 a -61.7 b -79.9 c |
0.0 a -69.7 b -91.7 c |
0.0 a -75.6 b -97.7 c |
0.0 a -72.1 b -93.4 c |
0.0 a -70.1 b -91.3 c |
0.0 a -72.0 b -93.5 c |
0.0 a -68.6 b -89.2 c |
0.0 a -70.3 b -91.5 c |
0.0 a -68.4 b -88.7 c |
0.0 a -71.9 b -91.9 c |
0.0 a -67.4 b -87.9 c |
0.0 a -69.6 b -90.2 c |
0.0 a -67.3 b -88.0 c |
|||
TPSSh | 0.0 a -69.5 b -92.5 c |
0.0 a -60.4 b -80.2 c |
0.0 a -60.4 b -80.2 c |
0.0 a -69.4 b -92.6 c |
0.0 a -75.9 b -99.5 c |
0.0 a -72.8 b -95.6 c |
0.0 a -70.8 b -93.5 c |
0.0 a -72.3 b -95.3 c |
0.0 a -69.3 b -91.4 c |
0.0 a -71.0 b -93.8 c |
0.0 a -68.7 b -90.7 c |
0.0 a -72.9 b -94.5 c |
0.0 a -68.1 b -90.2 c |
0.0 a -70.6 b -92.8 c |
0.0 a -68.1 b -90.4 c |
|||
wB97X-D | 0.0 a -66.0 b -87.7 c |
0.0 a -59.0 b -77.2 c |
0.0 a -59.0 b -77.2 c |
0.0 a -67.6 b -89.8 c |
0.0 a -73.0 b -95.5 c |
0.0 a -91.4 c |
0.0 a -89.6 c |
0.0 a -69.7 b -91.6 c |
0.0 a -66.6 b -87.6 c |
0.0 a -68.2 b -89.9 c |
0.0 a -66.8 b -87.4 c |
0.0 a -90.4 c |
0.0 a -65.8 b -86.8 c |
0.0 a -89.1 c |
0.0 a -65.8 b -87.0 c |
|||
B97D3 | 0.0 a -65.1 b -86.3 c |
|||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -57.2 b -68.0 c |
0.0 a -50.0 b -63.0 c |
0.0 a -50.0 b -63.0 c |
0.0 a -57.3 b -74.1 c |
0.0 a -66.5 b -84.3 c |
0.0 a -64.1 b -82.1 c |
0.0 a -61.4 b -79.6 c |
0.0 a -62.8 b -79.7 c |
0.0 a -59.1 b -76.0 c |
0.0 a -61.0 b -79.0 c |
0.0 a -56.8 b -74.3 c |
0.0 a -62.0 b -78.9 c |
0.0 a -57.1 b -74.8 c |
0.0 a -58.9 b -76.2 c |
0.0 a -56.4 b -74.3 c |
||
MP2=FULL | 0.0 a -57.3 b -68.1 c |
0.0 a -50.1 b -63.0 c |
0.0 a -50.1 b -63.0 c |
0.0 a -57.3 b -74.1 c |
0.0 a -66.9 b -84.5 c |
0.0 a -64.4 b -82.3 c |
0.0 a -61.7 b -79.7 c |
0.0 a -63.2 b -79.9 c |
0.0 a -59.5 b -76.2 c |
0.0 a -63.9 b -81.6 c |
0.0 a -57.0 b -74.4 c |
0.0 a -62.4 b -79.1 c |
0.0 a -58.3 b -76.3 c |
0.0 a -59.7 b -76.8 c |
0.0 a -57.2 b -75.1 c |
|||
MP3 | 0.0 a -62.2 b -79.2 c |
0.0 a -57.6 b -75.4 c |
0.0 a -53.2 b -70.5 c |
0.0 a -58.4 b -75.1 c |
||||||||||||||
MP3=FULL | 0.0 a -44.1 b -55.0 c |
0.0 a -44.1 b -55.0 c |
0.0 a -51.4 b -66.2 c |
0.0 a -62.5 b -79.4 c |
0.0 a -60.4 b -77.9 c |
0.0 a -57.9 b -75.6 c |
0.0 a -58.9 b -75.3 c |
0.0 a -56.1 b -72.8 c |
0.0 a -60.7 b -78.3 c |
0.0 a -53.4 b -70.6 c |
0.0 a -58.7 b -75.4 c |
0.0 a -55.3 b |
0.0 a -56.4 b -73.3 c |
|||||
MP4 | 0.0 a -48.4 b -60.9 c |
0.0 a -66.7 b |
0.0 a -60.5 b -77.4 c |
0.0 a -57.1 b -75.1 c |
0.0 a -63.6 b -80.7 c |
0.0 a -59.8 b |
||||||||||||
MP4=FULL | 0.0 a -48.5 b -60.9 c |
NC NC |
0.0 a -60.5 b -77.7 c |
0.0 a -63.5 b -80.9 c |
0.0 a -61.2 b |
|||||||||||||
B2PLYP | 0.0 a -62.9 b -82.6 c |
0.0 a -56.3 b -74.6 c |
0.0 a -56.3 b -74.6 c |
0.0 a -64.4 b -86.6 c |
0.0 a -71.9 b -94.4 c |
0.0 a -68.8 b -90.8 c |
0.0 a -66.4 b -88.3 c |
0.0 a -67.8 b -89.4 c |
0.0 a -64.3 b -85.3 c |
0.0 a -66.8 b -88.6 c |
0.0 a -63.5 b -84.6 c |
0.0 a -67.5 b -88.0 c |
0.0 a -63.2 b -84.4 c |
0.0 a -65.2 b -86.3 c |
0.0 a -63.0 b -84.4 c |
|||
B2PLYP=FULL | 0.0 a -62.9 b -82.6 c |
0.0 a -56.3 b -74.6 c |
0.0 a -56.3 b -74.6 c |
0.0 a -64.4 b -86.6 c |
0.0 a -72.0 b -94.5 c |
0.0 a -68.9 b -90.8 c |
0.0 a -66.5 b -88.4 c |
0.0 a -67.9 b -89.5 c |
0.0 a -64.4 b -85.4 c |
0.0 a -67.6 b -89.3 c |
0.0 a -63.6 b -84.6 c |
0.0 a -67.6 b -88.1 c |
NC NC |
0.0 a -65.4 b -86.5 c |
0.0 a -63.2 b |
|||
B2PLYP=FULLultrafine | 0.0 a -62.9 b -82.6 c |
0.0 a -56.2 b -74.6 c |
0.0 a -56.2 b -74.6 c |
0.0 a -64.4 b -86.6 c |
0.0 a -68.9 b -90.8 c |
0.0 a -66.5 b -88.4 c |
0.0 a -67.9 b -89.5 c |
0.0 a -64.5 b -85.4 c |
0.0 a -67.6 b -89.3 c |
0.0 a -63.6 b -84.7 c |
0.0 a -65.4 b -86.5 c |
|||||||
Configuration interaction | CID | 0.0 a -48.0 b -63.0 c |
0.0 a -48.0 b -63.0 c |
0.0 a -56.7 b -76.1 c |
0.0 a -68.0 b -90.0 c |
0.0 a -65.0 b -86.7 c |
||||||||||||
CISD | 0.0 a -49.0 b -64.8 c |
0.0 a -49.0 b -64.8 c |
0.0 a -57.8 b -78.1 c |
0.0 a -68.6 b -91.0 c |
0.0 a -65.7 b -87.7 c |
|||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -45.2 b -58.0 c |
0.0 a -45.2 b -58.0 c |
0.0 a -53.5 b -70.4 c |
0.0 a -65.4 b -83.9 c |
0.0 a -63.2 b -82.1 c |
0.0 a -61.1 b -80.2 c |
0.0 a -63.1 b |
0.0 a -60.0 b -78.0 c |
NC NC |
0.0 a -57.2 b -75.5 c |
0.0 a -62.6 b -80.8 c |
0.0 a -60.5 b -78.7 c |
|||||
QCISD(T) | 0.0 a -65.1 b -83.0 c |
0.0 a -55.9 b -74.1 c |
0.0 a -61.8 b -79.4 c |
|||||||||||||||
QCISD(T)=FULL | 0.0 a -65.4 b -83.3 c |
0.0 a -60.5 b -78.9 c |
0.0 a -62.1 b -79.9 c |
0.0 a -60.2 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a -40.9 b -49.6 c |
0.0 a -40.9 b -49.6 c |
0.0 a -48.5 b -60.9 c |
0.0 a -61.4 b -77.1 c |
0.0 a -59.5 b -75.8 c |
0.0 a -57.3 b -73.9 c |
0.0 a -58.5 b -73.9 c |
0.0 a -55.8 b -71.6 c |
0.0 a -57.9 b -74.9 c |
0.0 a -53.2 b -69.4 c |
0.0 a -58.4 b -74.1 c |
0.0 a -54.5 b -71.7 c |
0.0 a -56.1 b -72.1 c |
||||
CCSD | 0.0 a -64.2 b -82.0 c |
0.0 a -60.6 b -79.1 c |
0.0 a -56.0 b -73.8 c |
0.0 a -61.3 b -78.9 c |
0.0 a -75.7 c |
|||||||||||||
CCSD=FULL | 0.0 a -64.5 b -82.3 c |
0.0 a -63.6 b -82.0 c |
0.0 a -56.2 b -73.9 c |
0.0 a -61.6 b -79.1 c |
0.0 a -58.4 b -77.3 c |
0.0 a -59.8 b -77.4 c |
||||||||||||
CCSD(T) | 0.0 a -82.8 c |
0.0 a -62.2 b -80.5 c |
0.0 a -79.4 c |
0.0 a -55.6 b -73.8 c |
0.0 a -61.5 b -79.3 c |
0.0 a -59.1 b -76.7 c |
||||||||||||
CCSD(T)=FULL | 0.0 a -55.8 b -73.9 c |
0.0 a -61.8 b -79.5 c |
0.0 a -59.9 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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 -69.2 b -99.7 c |
0.0 a -80.5 b -110.5 c |
0.0 a -63.0 b -91.9 c |
0.0 a -70.8 b -99.6 c |
0.0 a -62.6 b -92.0 c |
0.0 a -62.6 b -91.9 c |
0.0 a -65.7 b -93.6 c |
||
density functional | B3LYP | 0.0 a -69.4 b -93.2 c |
0.0 a -77.1 b -100.8 c |
0.0 a -63.7 b -86.8 c |
0.0 a -68.4 b -92.0 c |
0.0 a -66.5 b -88.1 c |
0.0 a -66.6 b -88.2 c |
0.0 a -66.1 b -87.7 c |
||
PBEPBE | 0.0 a -70.2 b -88.6 c |
|||||||||
wB97X-D | 0.0 a -71.5 b -93.7 c |
0.0 a -78.0 b -100.8 c |
0.0 a -65.3 b -86.8 c |
0.0 a -68.7 b -91.4 c |
0.0 a -67.3 b -88.3 c |
0.0 a -67.5 b -88.4 c |
||||
Moller Plesset perturbation | MP2 | 0.0 a -61.3 b -77.6 c |
0.0 a -72.3 b -89.3 c |
0.0 a -53.4 b -69.6 c |
0.0 a -61.3 b -78.6 c |
0.0 a -55.4 b -70.2 c |
0.0 a -55.2 b -69.9 c |
0.0 a -57.2 b -75.0 c |