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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 | ClFH+ | 70110633 | Chlorine fluoride, F-protonated | ![]() |
|
b | FClH+ | 70110644 | Chlorine fluoride, Cl-protonated | ![]() |
composite | G2 | 0.0 a -25.2 b |
---|---|---|
G3 | 0.0 a -24.6 b |
|
G3B3 | 0.0 a -26.1 b |
|
G4 | 0.0 a -28.0 b |
|
CBS-Q | 0.0 a -27.1 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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 89.9 b |
0.0 a 146.1 b |
0.0 a 50.2 b |
0.0 a 133.0 b |
0.0 a 21.5 b |
0.0 a 26.1 b |
0.0 a 21.0 b |
0.0 a 19.5 b |
0.0 a 24.1 b |
0.0 a 3.9 b |
0.0 a -11.1 b |
0.0 a 18.9 b |
0.0 a 27.3 b |
0.0 a -3.5 b |
0.0 a -7.8 b |
0.0 a 13.4 b |
0.0 a -4.5 b |
0.0 a -8.0 b |
0.0 a 12.7 b |
0.0 a -4.6 b |
density functional | BLYP | 0.0 a 96.1 b |
0.0 a 72.8 b |
0.0 a 15.6 b |
0.0 a 50.5 b |
0.0 a -1.8 b |
0.0 a 1.7 b |
0.0 a -8.2 b |
0.0 a -7.1 b |
0.0 a -1.3 b |
0.0 a -15.9 b |
0.0 a -30.9 b |
0.0 a -8.1 b |
0.0 a -1.8 b |
0.0 a -22.3 b |
0.0 a -16.1 b |
0.0 a -24.9 b |
0.0 a -16.3 b |
0.0 a -24.8 b |
||
B1B95 | 0.0 a 90.0 b |
0.0 a 12.8 b |
0.0 a 12.8 b |
0.0 a 62.7 b |
0.0 a -7.7 b |
0.0 a -7.7 b |
0.0 a -11.1 b |
0.0 a -13.4 b |
0.0 a -7.1 b |
0.0 a -21.4 b |
0.0 a -11.9 b |
0.0 a -6.2 b |
0.0 a -28.2 b |
0.0 a -18.4 b |
0.0 a -29.5 b |
0.0 a -29.4 b |
|||||
B3LYP | 0.0 a 94.3 b |
0.0 a 83.9 b |
0.0 a 18.3 b |
0.0 a 63.4 b |
0.0 a -0.4 b |
0.0 a 3.2 b |
0.0 a -5.0 b |
0.0 a -5.5 b |
0.0 a 0.3 b |
0.0 a -15.1 b |
0.0 a -29.7 b |
0.0 a -5.4 b |
0.0 a 0.4 b |
0.0 a -21.3 b |
0.0 a -25.4 b |
0.0 a -12.7 b |
0.0 a -23.2 b |
0.0 a -25.8 b |
0.0 a -13.0 b |
0.0 a -23.1 b |
|
B3LYPultrafine | 0.0 a 83.9 b |
0.0 a -0.4 b |
0.0 a 3.2 b |
0.0 a -5.0 b |
0.0 a -5.5 b |
0.0 a -15.1 b |
0.0 a -29.7 b |
0.0 a -5.4 b |
0.0 a 0.4 b |
0.0 a -21.3 b |
0.0 a -12.7 b |
0.0 a -23.2 b |
0.0 a -13.0 b |
0.0 a -23.1 b |
|||||||
B3PW91 | 0.0 a 88.5 b |
0.0 a 78.9 b |
0.0 a 10.8 b |
0.0 a 57.9 b |
0.0 a -9.3 b |
0.0 a -5.6 b |
0.0 a -13.4 b |
0.0 a -16.8 b |
0.0 a -10.4 b |
0.0 a -24.8 b |
0.0 a -39.5 b |
0.0 a -14.9 b |
0.0 a -9.5 b |
0.0 a -31.5 b |
0.0 a -22.3 b |
0.0 a -32.7 b |
0.0 a -22.7 b |
0.0 a -32.5 b |
|||
mPW1PW91 | 0.0 a 87.8 b |
0.0 a 81.4 b |
0.0 a 11.2 b |
0.0 a 60.2 b |
0.0 a -9.8 b |
0.0 a -6.0 b |
0.0 a -13.5 b |
0.0 a -16.6 b |
0.0 a -10.1 b |
0.0 a -25.2 b |
0.0 a -39.6 b |
0.0 a -14.8 b |
0.0 a -9.7 b |
0.0 a -31.7 b |
0.0 a -22.4 b |
0.0 a -32.9 b |
0.0 a -22.7 b |
0.0 a -32.8 b |
|||
M06-2X | 0.0 a 96.0 b |
0.0 a 98.2 b |
0.0 a 27.8 b |
0.0 a 78.8 b |
0.0 a 4.1 b |
0.0 a 8.4 b |
0.0 a 1.4 b |
0.0 a -3.6 b |
0.0 a 3.5 b |
0.0 a -8.7 b |
0.0 a -24.0 b |
0.0 a 0.8 b |
0.0 a 6.6 b |
0.0 a -16.5 b |
0.0 a -5.3 b |
0.0 a -17.5 b |
0.0 a -5.7 b |
0.0 a -17.4 b |
|||
PBEPBE | 0.0 a 91.2 b |
0.0 a 67.0 b |
0.0 a 6.1 b |
0.0 a 44.1 b |
0.0 a -13.1 b |
0.0 a -9.8 b |
0.0 a -19.2 b |
0.0 a -20.1 b |
0.0 a -13.7 b |
0.0 a -28.4 b |
0.0 a -43.4 b |
0.0 a -20.2 b |
0.0 a -14.2 b |
0.0 a -35.1 b |
0.0 a -28.6 b |
0.0 a -37.2 b |
0.0 a -28.9 b |
0.0 a -37.1 b |
|||
PBEPBEultrafine | 0.0 a 67.0 b |
0.0 a -13.1 b |
0.0 a -9.8 b |
0.0 a -19.2 b |
0.0 a -20.1 b |
0.0 a -28.4 b |
0.0 a -43.4 b |
0.0 a -20.2 b |
0.0 a -14.2 b |
0.0 a -35.1 b |
0.0 a -28.6 b |
0.0 a -37.2 b |
0.0 a -28.9 b |
0.0 a -37.1 b |
|||||||
PBE1PBE | 0.0 a 87.9 b |
0.0 a 10.3 b |
0.0 a 10.3 b |
0.0 a 59.6 b |
0.0 a -10.8 b |
0.0 a -10.8 b |
0.0 a -14.9 b |
0.0 a -17.6 b |
0.0 a -11.3 b |
0.0 a -26.3 b |
0.0 a -40.9 b |
0.0 a -16.3 b |
0.0 a -10.8 b |
0.0 a -32.9 b |
0.0 a -23.9 b |
0.0 a -34.3 b |
0.0 a -24.2 b |
0.0 a -34.2 b |
|||
HSEh1PBE | 0.0 a 88.0 b |
0.0 a 81.0 b |
0.0 a 11.0 b |
0.0 a 60.3 b |
0.0 a -9.5 b |
0.0 a -5.9 b |
0.0 a -13.6 b |
0.0 a -16.3 b |
0.0 a -10.1 b |
0.0 a -25.1 b |
0.0 a -39.8 b |
0.0 a -15.1 b |
0.0 a -9.7 b |
0.0 a -31.9 b |
0.0 a -22.7 b |
0.0 a -33.3 b |
0.0 a -23.0 b |
0.0 a -33.2 b |
|||
TPSSh | 0.0 a 87.8 b |
0.0 a 75.0 b |
0.0 a 9.0 b |
0.0 a 52.1 b |
0.0 a -10.7 b |
0.0 a -7.2 b |
0.0 a -15.2 b |
0.0 a -19.2 b |
0.0 a -12.7 b |
0.0 a -25.5 b |
0.0 a -40.6 b |
0.0 a -16.6 b |
0.0 a -11.3 b |
0.0 a -32.8 b |
0.0 a -36.3 b |
0.0 a -24.0 b |
0.0 a -34.0 b |
0.0 a -36.7 b |
0.0 a -24.3 b |
0.0 a -33.9 b |
|
wB97X-D | 0.0 a 92.6 b |
0.0 a 85.9 b |
0.0 a 15.5 b |
0.0 a 66.1 b |
0.0 a -5.2 b |
0.0 a -1.3 b |
0.0 a -8.6 b |
0.0 a -12.3 b |
0.0 a -5.8 b |
0.0 a -21.3 b |
0.0 a -35.8 b |
0.0 a -10.2 b |
0.0 a -4.4 b |
0.0 a -27.7 b |
0.0 a -30.8 b |
0.0 a -16.9 b |
0.0 a -28.8 b |
0.0 a -31.1 b |
0.0 a -17.5 b |
0.0 a -28.6 b |
|
B97D3 | 0.0 a 93.4 b |
0.0 a 71.7 b |
0.0 a 9.0 b |
0.0 a 49.8 b |
0.0 a -8.9 b |
0.0 a -4.7 b |
0.0 a -12.8 b |
0.0 a -14.6 b |
0.0 a -7.8 b |
0.0 a -23.5 b |
0.0 a -38.0 b |
0.0 a -13.4 b |
0.0 a -8.8 b |
0.0 a -29.8 b |
0.0 a -33.4 b |
0.0 a -21.9 b |
0.0 a -31.5 b |
0.0 a -34.0 b |
0.0 a -22.2 b |
0.0 a -31.4 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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 96.7 b |
0.0 a 106.1 b |
0.0 a 22.3 b |
0.0 a 83.5 b |
0.0 a 5.2 b |
0.0 a 1.1 b |
0.0 a -8.0 b |
0.0 a -1.7 b |
0.0 a 0.7 b |
0.0 a -13.6 b |
0.0 a -29.0 b |
0.0 a -6.4 b |
0.0 a 6.2 b |
0.0 a -22.1 b |
0.0 a -28.2 b |
0.0 a -13.3 b |
0.0 a -26.4 b |
0.0 a -29.4 b |
0.0 a -13.8 b |
0.0 a -26.5 b |
MP2=FULL | 0.0 a 96.5 b |
0.0 a 106.0 b |
0.0 a 22.3 b |
0.0 a 83.4 b |
0.0 a 4.5 b |
0.0 a -0.2 b |
0.0 a -9.4 b |
0.0 a -1.6 b |
0.0 a 0.5 b |
0.0 a -16.4 b |
0.0 a -29.7 b |
0.0 a -6.9 b |
0.0 a 5.2 b |
0.0 a -23.4 b |
0.0 a -29.1 b |
0.0 a -15.1 b |
0.0 a -29.4 b |
0.0 a -30.6 b |
0.0 a -15.6 b |
0.0 a -29.2 b |
|
MP3 | 0.0 a 2.4 b |
0.0 a -8.9 b |
0.0 a -24.6 b |
0.0 a -7.7 b |
0.0 a 3.7 b |
0.0 a -18.8 b |
0.0 a -13.3 b |
0.0 a -22.6 b |
|||||||||||||
MP3=FULL | 0.0 a 92.3 b |
0.0 a 18.2 b |
0.0 a 70.7 b |
0.0 a 2.0 b |
0.0 a -1.9 b |
0.0 a -10.1 b |
0.0 a -3.3 b |
0.0 a -1.9 b |
0.0 a -13.3 b |
0.0 a -25.6 b |
0.0 a -7.9 b |
0.0 a 2.9 b |
0.0 a -19.9 b |
0.0 a -14.5 b |
0.0 a -25.4 b |
0.0 a -14.9 b |
0.0 a -25.1 b |
||||
MP4 | 0.0 a 90.0 b |
0.0 a 6.0 b |
0.0 a 0.6 b |
0.0 a -24.8 b |
0.0 a -5.7 b |
0.0 a 7.2 b |
0.0 a -17.8 b |
0.0 a -10.6 b |
0.0 a -22.7 b |
0.0 a -11.8 b |
0.0 a -22.8 b |
||||||||||
MP4=FULL | 0.0 a 90.0 b |
0.0 a 5.3 b |
0.0 a 0.2 b |
0.0 a -26.3 b |
0.0 a 6.3 b |
0.0 a -19.4 b |
0.0 a -13.2 b |
0.0 a -26.0 b |
0.0 a -13.6 b |
0.0 a -25.9 b |
|||||||||||
B2PLYP | 0.0 a 95.6 b |
0.0 a 94.9 b |
0.0 a 21.8 b |
0.0 a 73.1 b |
0.0 a 2.9 b |
0.0 a 4.1 b |
0.0 a -4.5 b |
0.0 a -2.6 b |
0.0 a 2.1 b |
0.0 a -13.0 b |
0.0 a -28.3 b |
0.0 a -4.2 b |
0.0 a 4.2 b |
0.0 a -20.2 b |
0.0 a -11.2 b |
0.0 a -23.0 b |
0.0 a -11.6 b |
0.0 a -22.9 b |
|||
B2PLYP=FULL | 0.0 a 95.5 b |
0.0 a 94.9 b |
0.0 a 21.8 b |
0.0 a 73.0 b |
0.0 a 2.6 b |
0.0 a 3.7 b |
0.0 a -4.9 b |
0.0 a -2.6 b |
0.0 a 2.0 b |
0.0 a -13.9 b |
0.0 a -28.5 b |
0.0 a -4.3 b |
0.0 a 3.9 b |
0.0 a -20.6 b |
0.0 a -11.8 b |
0.0 a -23.9 b |
0.0 a -12.1 b |
0.0 a -23.8 b |
|||
B2PLYP=FULLultrafine | 0.0 a 95.5 b |
0.0 a 94.9 b |
0.0 a 21.8 b |
0.0 a 73.0 b |
0.0 a 2.6 b |
0.0 a 3.7 b |
0.0 a -4.9 b |
0.0 a -2.6 b |
0.0 a 2.0 b |
0.0 a -13.9 b |
0.0 a -28.5 b |
0.0 a -4.3 b |
0.0 a 3.9 b |
0.0 a -20.6 b |
0.0 a -11.8 b |
0.0 a -23.9 b |
0.0 a -12.1 b |
0.0 a -23.8 b |
|||
Configuration interaction | CID | 0.0 a 97.7 b |
0.0 a 25.4 b |
0.0 a 78.4 b |
0.0 a 8.2 b |
0.0 a 3.0 b |
0.0 a -20.5 b |
0.0 a 10.7 b |
0.0 a -14.3 b |
0.0 a -6.3 b |
0.0 a -17.7 b |
||||||||||
CISD | 0.0 a 97.9 b |
0.0 a 26.9 b |
0.0 a 77.0 b |
0.0 a 9.0 b |
0.0 a 3.3 b |
0.0 a -20.8 b |
0.0 a 11.4 b |
0.0 a -14.4 b |
0.0 a -6.3 b |
0.0 a -17.9 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 89.7 b |
0.0 a 26.2 b |
0.0 a 68.7 b |
0.0 a 10.3 b |
0.0 a 7.2 b |
0.0 a -1.3 b |
0.0 a 3.2 b |
0.0 a 5.3 b |
0.0 a -3.5 b |
0.0 a -18.8 b |
0.0 a -1.1 b |
0.0 a 11.9 b |
0.0 a -12.4 b |
0.0 a -6.3 b |
0.0 a -16.6 b |
0.0 a -6.7 b |
0.0 a -16.7 b |
|||
QCISD(T) | 0.0 a 5.7 b |
0.0 a -1.3 b |
0.0 a -21.6 b |
0.0 a -5.0 b |
0.0 a 7.6 b |
0.0 a -15.2 b |
0.0 a -10.3 b |
0.0 a -19.7 b |
0.0 a -10.7 b |
0.0 a -19.8 b |
|||||||||||
QCISD(T)=FULL | 0.0 a 5.0 b |
0.0 a -7.3 b |
0.0 a -23.2 b |
0.0 a 6.7 b |
0.0 a -16.8 b |
0.0 a -12.2 b |
0.0 a -23.0 b |
0.0 a -24.3 b |
0.0 a -12.5 b |
0.0 a -22.9 b |
|||||||||||
QCISD(TQ) | 0.0 a 3.8 b |
0.0 a -8.0 b |
0.0 a -22.0 b |
0.0 a 5.4 b |
0.0 a -15.9 b |
0.0 a -12.2 b |
0.0 a -20.1 b |
||||||||||||||
QCISD(TQ)=FULL | 0.0 a 3.1 b |
0.0 a -23.6 b |
|||||||||||||||||||
Coupled Cluster | CCD | 0.0 a 89.0 b |
0.0 a 22.6 b |
0.0 a 69.7 b |
0.0 a 7.7 b |
0.0 a 4.8 b |
0.0 a -3.0 b |
0.0 a 1.4 b |
0.0 a 3.5 b |
0.0 a -4.6 b |
0.0 a -19.0 b |
0.0 a -2.5 b |
0.0 a 9.4 b |
0.0 a -13.2 b |
0.0 a -7.3 b |
0.0 a -16.9 b |
0.0 a -7.7 b |
0.0 a -17.0 b |
|||
CCSD | 0.0 a 8.5 b |
0.0 a 5.4 b |
0.0 a -3.0 b |
0.0 a 1.9 b |
0.0 a 4.0 b |
0.0 a -4.2 b |
0.0 a -19.2 b |
0.0 a -2.2 b |
0.0 a 10.4 b |
0.0 a -13.0 b |
0.0 a -18.6 b |
0.0 a -7.3 b |
0.0 a -16.9 b |
0.0 a -19.7 b |
0.0 a -7.7 b |
0.0 a -17.1 b |
|||||
CCSD=FULL | 0.0 a 7.9 b |
0.0 a -7.3 b |
0.0 a -20.7 b |
0.0 a -2.7 b |
0.0 a 9.5 b |
0.0 a -14.5 b |
0.0 a -19.9 b |
0.0 a -9.1 b |
0.0 a -20.2 b |
0.0 a -21.4 b |
0.0 a -9.5 b |
0.0 a -20.0 b |
|||||||||
CCSD(T) | 0.0 a 5.5 b |
0.0 a 2.6 b |
0.0 a -5.9 b |
0.0 a -1.4 b |
0.0 a 1.1 b |
0.0 a -6.5 b |
0.0 a -21.5 b |
0.0 a -5.2 b |
0.0 a 7.5 b |
0.0 a -15.2 b |
0.0 a -21.2 b |
0.0 a -10.3 b |
0.0 a -19.6 b |
0.0 a -22.4 b |
0.0 a -10.7 b |
0.0 a -19.7 b |
|||||
CCSD(T)=FULL | 0.0 a 4.8 b |
0.0 a -23.2 b |
0.0 a -5.8 b |
0.0 a 6.5 b |
0.0 a -16.8 b |
0.0 a -22.5 b |
0.0 a -12.2 b |
0.0 a -22.9 b |
0.0 a -12.5 b |
0.0 a -22.8 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-pVDZ | 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 133.2 b |
0.0 a 6.7 b |
0.0 a 124.9 b |
0.0 a 8.3 b |
0.0 a 142.0 b |
0.0 a 152.8 b |
0.0 a -11.3 b |
||
density functional | BLYP | 0.0 a -29.9 b |
||||||||
B1B95 | 0.0 a -35.3 b |
|||||||||
B3LYP | 0.0 a 62.2 b |
0.0 a -12.7 b |
0.0 a 57.3 b |
0.0 a -12.3 b |
0.0 a 76.8 b |
0.0 a 76.4 b |
0.0 a -28.8 b |
|||
B3LYPultrafine | 0.0 a -28.8 b |
|||||||||
B3PW91 | 0.0 a -38.7 b |
|||||||||
mPW1PW91 | 0.0 a -39.0 b |
|||||||||
M06-2X | 0.0 a -22.1 b |
|||||||||
PBEPBE | 0.0 a -42.7 b |
|||||||||
PBEPBEultrafine | 0.0 a -42.7 b |
|||||||||
PBE1PBE | 0.0 a -40.3 b |
|||||||||
HSEh1PBE | 0.0 a -39.2 b |
|||||||||
TPSSh | 0.0 a -39.6 b |
|||||||||
wB97X-D | 0.0 a 66.4 b |
0.0 a -16.5 b |
0.0 a 59.6 b |
0.0 a -16.7 b |
0.0 a 84.3 b |
0.0 a 80.3 b |
0.0 a -35.1 b |
|||
B97D3 | 0.0 a -37.2 b |
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Moller Plesset perturbation | MP2 | 0.0 a 80.7 b |
0.0 a -9.2 b |
0.0 a 73.0 b |
0.0 a -9.1 b |
0.0 a 94.6 b |
0.0 a 94.4 b |
0.0 a -30.1 b |
||
MP2=FULL | 0.0 a -30.2 b |
|||||||||
MP3 | 0.0 a -26.0 b |
|||||||||
MP3=FULL | 0.0 a -26.5 b |
|||||||||
MP4=FULL | 0.0 a -26.7 b |
|||||||||
B2PLYP | 0.0 a -28.0 b |
|||||||||
B2PLYP=FULL | 0.0 a -28.0 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a -28.0 b |
|||||||||
Configuration interaction | CID | 0.0 a -22.1 b |
||||||||
CISD | 0.0 a -22.3 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a -20.0 b |
||||||||
QCISD(T) | 0.0 a -22.7 b |
|||||||||
QCISD(T)=FULL | 0.0 a -23.8 b |
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Coupled Cluster | CCD | 0.0 a -20.5 b |
||||||||
CCSD | 0.0 a -20.4 b |
|||||||||
CCSD=FULL | 0.0 a -21.4 b |
|||||||||
CCSD(T) | 0.0 a -22.7 b |
|||||||||
CCSD(T)=FULL | 0.0 a -23.7 b |