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 | FClO | 22363684 | chlorosyl fluoride | ||
b | ClOF | 34240863 | Chlorine hypofluorite |
composite | G1 | 0.0 a 19.0 b |
---|---|---|
G2MP2 | 0.0 a 33.0 b |
|
G2 | 0.0 a 30.7 b |
|
G3 | 0.0 a 31.6 b |
|
G3B3 | 0.0 a 29.4 b |
|
G4 | 0.0 a 34.3 b |
|
CBS-Q | 0.0 a 29.6 b |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -367.2 b |
0.0 a -195.4 b |
0.0 a -140.9 b |
0.0 a -127.4 b |
0.0 a -76.9 b |
0.0 a -76.9 b |
0.0 a -63.4 b |
0.0 a -94.9 b |
0.0 a -94.9 b |
0.0 a -38.1 b |
0.0 a -9.6 b |
0.0 a -84.3 b |
0.0 a -95.7 b |
0.0 a -33.7 b |
0.0 a -16.5 b |
0.0 a -60.6 b |
0.0 a -26.0 b |
0.0 a -14.4 b |
0.0 a -67.5 b |
0.0 a -15.3 b |
0.0 a -7.9 b |
0.0 a -89.4 b |
0.0 a -15.9 b |
0.0 a -8.3 b |
0.0 a -25.9 b |
density functional | LSDA | 0.0 a -378.1 b |
0.0 a -55.4 b |
0.0 a -99.7 b |
0.0 a -8.2 b |
0.0 a -8.2 b |
0.0 a 10.1 b |
0.0 a -6.9 b |
0.0 a -6.9 b |
0.0 a 26.8 b |
0.0 a 59.5 b |
0.0 a 3.7 b |
0.0 a -16.1 b |
0.0 a 33.8 b |
0.0 a 15.5 b |
0.0 a 41.1 b |
0.0 a 12.4 b |
0.0 a 52.7 b |
0.0 a 59.4 b |
0.0 a -10.9 b |
0.0 a 51.2 b |
0.0 a 58.3 b |
||||
BLYP | 0.0 a -351.1 b |
0.0 a -158.5 b |
0.0 a -80.4 b |
0.0 a -100.6 b |
0.0 a -26.9 b |
0.0 a -26.9 b |
0.0 a -5.7 b |
0.0 a -25.0 b |
0.0 a -25.0 b |
0.0 a 0.6 b |
0.0 a 34.4 b |
0.0 a -12.2 b |
0.0 a -33.7 b |
0.0 a 11.0 b |
0.0 a 0.1 b |
0.0 a 19.9 b |
0.0 a -12.0 b |
0.0 a 25.7 b |
0.0 a 34.0 b |
0.0 a -29.6 b |
0.0 a 24.8 b |
0.0 a 33.5 b |
||||
B1B95 | 0.0 a -409.7 b |
0.0 a -86.8 b |
0.0 a -130.8 b |
0.0 a -30.7 b |
0.0 a -30.7 b |
0.0 a -13.3 b |
0.0 a -34.8 b |
0.0 a -34.8 b |
0.0 a 2.9 b |
0.0 a -24.2 b |
0.0 a -40.7 b |
0.0 a 9.9 b |
0.0 a -8.5 b |
0.0 a 17.4 b |
0.0 a -14.1 b |
0.0 a 27.5 b |
0.0 a 34.6 b |
0.0 a -34.9 b |
0.0 a 27.0 b |
0.0 a 34.4 b |
||||||
B3LYP | 0.0 a -395.1 b |
0.0 a -188.5 b |
0.0 a -94.4 b |
0.0 a -126.2 b |
0.0 a -37.5 b |
0.0 a -37.5 b |
0.0 a -17.5 b |
0.0 a -38.8 b |
0.0 a -38.8 b |
0.0 a -5.8 b |
0.0 a 28.6 b |
0.0 a -26.9 b |
0.0 a -46.8 b |
0.0 a 3.6 b |
0.0 a 18.5 b |
0.0 a -12.6 b |
0.0 a 12.2 b |
0.0 a 21.4 b |
0.0 a -21.7 b |
0.0 a 20.5 b |
0.0 a 28.6 b |
0.0 a -41.9 b |
0.0 a 19.5 b |
0.0 a 28.0 b |
||
B3LYPultrafine | 0.0 a -188.5 b |
0.0 a -37.5 b |
0.0 a -37.5 b |
0.0 a -17.5 b |
0.0 a -38.8 b |
0.0 a 28.6 b |
0.0 a -26.9 b |
0.0 a -46.9 b |
0.0 a 3.6 b |
0.0 a -12.6 b |
0.0 a 12.2 b |
0.0 a -21.7 b |
0.0 a 20.5 b |
0.0 a 28.6 b |
0.0 a -42.0 b |
0.0 a 19.5 b |
0.0 a 28.0 b |
|||||||||
B3PW91 | 0.0 a -399.6 b |
0.0 a -184.7 b |
0.0 a -82.9 b |
0.0 a -123.8 b |
0.0 a -29.1 b |
0.0 a -29.1 b |
0.0 a -11.6 b |
0.0 a -31.1 b |
0.0 a -31.1 b |
0.0 a 4.4 b |
0.0 a 35.9 b |
0.0 a -21.8 b |
0.0 a -38.3 b |
0.0 a 11.2 b |
0.0 a -6.3 b |
0.0 a 18.5 b |
0.0 a -11.8 b |
0.0 a 28.9 b |
0.0 a 35.8 b |
0.0 a -32.8 b |
0.0 a 27.8 b |
0.0 a 35.1 b |
||||
mPW1PW91 | 0.0 a -409.9 b |
0.0 a -191.8 b |
0.0 a -85.9 b |
0.0 a -130.4 b |
0.0 a -31.8 b |
0.0 a -31.8 b |
0.0 a -14.5 b |
0.0 a -35.4 b |
0.0 a -35.4 b |
0.0 a 2.4 b |
0.0 a 33.9 b |
0.0 a -25.7 b |
0.0 a -41.6 b |
0.0 a 8.9 b |
0.0 a -9.0 b |
0.0 a 16.3 b |
0.0 a -14.4 b |
0.0 a 26.9 b |
0.0 a 34.0 b |
0.0 a -35.9 b |
0.0 a 25.9 b |
0.0 a 33.4 b |
||||
M06-2X | 0.0 a -451.8 b |
0.0 a -220.9 b |
0.0 a -107.6 b |
0.0 a -158.5 b |
0.0 a -50.6 b |
0.0 a -50.6 b |
0.0 a -33.8 b |
0.0 a -56.9 b |
0.0 a -56.9 b |
0.0 a -13.8 b |
0.0 a -44.8 b |
0.0 a -62.4 b |
0.0 a -3.3 b |
0.0 a -27.5 b |
0.0 a 4.5 b |
0.0 a -35.9 b |
0.0 a 13.4 b |
0.0 a 20.8 b |
0.0 a -56.4 b |
0.0 a 12.9 b |
0.0 a 20.4 b |
|||||
PBEPBE | 0.0 a -359.3 b |
0.0 a -157.1 b |
0.0 a -67.6 b |
0.0 a -99.3 b |
0.0 a -16.6 b |
0.0 a -16.6 b |
0.0 a 2.3 b |
0.0 a -16.8 b |
0.0 a -16.8 b |
0.0 a 13.3 b |
0.0 a 44.6 b |
0.0 a -5.0 b |
0.0 a -23.4 b |
0.0 a 21.1 b |
0.0 a 8.7 b |
0.0 a 29.0 b |
0.0 a 0.4 b |
0.0 a 37.1 b |
0.0 a 44.5 b |
0.0 a -18.6 b |
0.0 a 36.2 b |
0.0 a 43.9 b |
||||
PBEPBEultrafine | 0.0 a -157.2 b |
0.0 a -16.7 b |
0.0 a -16.7 b |
0.0 a 2.3 b |
0.0 a -16.8 b |
0.0 a 44.6 b |
0.0 a -5.0 b |
0.0 a -23.5 b |
0.0 a 21.0 b |
0.0 a 8.7 b |
0.0 a 29.0 b |
0.0 a 0.3 b |
0.0 a 37.1 b |
0.0 a 44.5 b |
0.0 a -18.7 b |
0.0 a 36.2 b |
0.0 a 43.9 b |
|||||||||
PBE1PBE | 0.0 a -412.9 b |
0.0 a -85.7 b |
0.0 a -131.0 b |
0.0 a -31.1 b |
0.0 a -31.1 b |
0.0 a -13.7 b |
0.0 a -35.5 b |
0.0 a -35.5 b |
0.0 a 3.1 b |
0.0 a 34.6 b |
0.0 a -24.8 b |
0.0 a -40.9 b |
0.0 a 9.7 b |
0.0 a -8.3 b |
0.0 a 17.3 b |
0.0 a -13.6 b |
0.0 a 27.8 b |
0.0 a 35.0 b |
0.0 a -35.2 b |
0.0 a 26.8 b |
0.0 a 34.4 b |
|||||
HSEh1PBE | 0.0 a -409.9 b |
0.0 a -191.5 b |
0.0 a -85.5 b |
0.0 a -129.7 b |
0.0 a -30.9 b |
0.0 a -30.9 b |
0.0 a -13.3 b |
0.0 a -34.9 b |
0.0 a -34.9 b |
0.0 a 3.0 b |
0.0 a 34.7 b |
0.0 a -24.1 b |
0.0 a -40.9 b |
0.0 a 9.8 b |
0.0 a -8.1 b |
0.0 a 17.4 b |
0.0 a -13.7 b |
0.0 a 27.9 b |
0.0 a 35.1 b |
0.0 a -35.2 b |
0.0 a 26.8 b |
0.0 a 34.5 b |
||||
TPSSh | 0.0 a -385.6 b |
0.0 a -179.2 b |
0.0 a -86.1 b |
0.0 a -120.6 b |
0.0 a -32.0 b |
0.0 a -32.0 b |
0.0 a -14.5 b |
0.0 a -33.1 b |
0.0 a -33.1 b |
0.0 a -0.2 b |
0.0 a 30.2 b |
0.0 a -23.6 b |
0.0 a -40.3 b |
0.0 a 6.9 b |
0.0 a 21.2 b |
0.0 a -8.4 b |
0.0 a 14.3 b |
0.0 a 23.7 b |
0.0 a -16.0 b |
0.0 a 23.2 b |
0.0 a 30.2 b |
0.0 a -35.0 b |
0.0 a 22.6 b |
0.0 a 29.9 b |
||
wB97X-D | 0.0 a -421.8 b |
0.0 a -200.1 b |
0.0 a -91.2 b |
0.0 a -139.2 b |
0.0 a -36.6 b |
0.0 a -36.6 b |
0.0 a -18.9 b |
0.0 a -40.5 b |
0.0 a -40.5 b |
0.0 a -1.7 b |
0.0 a 30.4 b |
0.0 a -31.4 b |
0.0 a -47.6 b |
0.0 a 4.4 b |
0.0 a 19.1 b |
0.0 a -14.5 b |
0.0 a 12.0 b |
0.0 a 21.5 b |
0.0 a -19.5 b |
0.0 a 22.9 b |
0.0 a 30.1 b |
0.0 a -41.9 b |
0.0 a 21.8 b |
0.0 a 29.4 b |
||
B97D3 | 0.0 a -353.9 b |
0.0 a -152.1 b |
0.0 a -65.9 b |
0.0 a -97.7 b |
0.0 a -17.2 b |
0.0 a -17.2 b |
0.0 a 0.6 b |
0.0 a -16.7 b |
0.0 a -16.7 b |
0.0 a 12.6 b |
0.0 a 43.1 b |
0.0 a -7.0 b |
0.0 a -23.6 b |
0.0 a 19.8 b |
0.0 a 33.3 b |
0.0 a 6.7 b |
0.0 a 27.5 b |
0.0 a 35.8 b |
0.0 a -0.1 b |
0.0 a 35.9 b |
0.0 a 43.1 b |
0.0 a -18.7 b |
0.0 a 35.1 b |
0.0 a 42.5 b |
||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -117.8 b |
0.0 a -21.8 b |
0.0 a -21.8 b |
0.0 a 5.9 b |
0.0 a -28.3 b |
0.0 a -28.3 b |
0.0 a 14.6 b |
0.0 a 50.9 b |
0.0 a -16.6 b |
0.0 a -43.2 b |
0.0 a 19.9 b |
0.0 a 42.4 b |
0.0 a 7.5 b |
0.0 a 35.0 b |
0.0 a 47.7 b |
0.0 a -18.4 b |
0.0 a 36.6 b |
0.0 a 51.1 b |
0.0 a -37.9 b |
0.0 a 35.8 b |
0.0 a 50.7 b |
||||
MP2=FULL | 0.0 a -452.4 b |
0.0 a -117.4 b |
0.0 a -19.8 b |
0.0 a -19.8 b |
0.0 a 7.8 b |
0.0 a -26.8 b |
0.0 a -26.8 b |
0.0 a 19.2 b |
0.0 a 53.7 b |
0.0 a -15.3 b |
0.0 a -42.2 b |
0.0 a 22.7 b |
0.0 a 44.6 b |
0.0 a 9.1 b |
0.0 a 37.6 b |
0.0 a 50.4 b |
0.0 a -18.7 b |
0.0 a 38.4 b |
0.0 a 52.7 b |
0.0 a -37.7 b |
0.0 a 35.1 b |
0.0 a 50.1 b |
||||
ROMP2 | 0.0 a 51.1 b |
|||||||||||||||||||||||||
MP3 | 0.0 a -55.5 b |
0.0 a -37.4 b |
0.0 a 4.2 b |
0.0 a -66.4 b |
0.0 a -83.8 b |
0.0 a -23.4 b |
0.0 a -58.8 b |
0.0 a -6.8 b |
0.0 a 5.1 b |
0.0 a -78.5 b |
0.0 a -7.4 b |
|||||||||||||||
MP3=FULL | 0.0 a -254.8 b |
0.0 a -147.9 b |
0.0 a -179.1 b |
0.0 a -53.2 b |
0.0 a -53.2 b |
0.0 a -35.3 b |
0.0 a -72.0 b |
0.0 a -72.0 b |
0.0 a -18.7 b |
0.0 a 8.4 b |
0.0 a -64.9 b |
0.0 a -82.7 b |
0.0 a -20.1 b |
0.0 a -37.5 b |
0.0 a -8.1 b |
0.0 a -57.7 b |
0.0 a -3.5 b |
0.0 a 8.2 b |
0.0 a -77.7 b |
0.0 a -6.8 b |
0.0 a 5.5 b |
|||||
MP4 | 0.0 a -31.5 b |
0.0 a -36.0 b |
0.0 a 37.5 b |
0.0 a -24.1 b |
0.0 a -51.3 b |
0.0 a 6.5 b |
0.0 a -0.1 b |
0.0 a 23.2 b |
0.0 a -29.0 b |
0.0 a 21.9 b |
0.0 a 37.7 b |
0.0 a -46.4 b |
0.0 a 21.2 b |
0.0 a 37.5 b |
||||||||||||
MP4=FULL | 0.0 a -29.5 b |
0.0 a -34.7 b |
0.0 a -50.4 b |
0.0 a 9.5 b |
0.0 a 1.4 b |
0.0 a 25.8 b |
0.0 a -27.9 b |
0.0 a 25.1 b |
0.0 a 40.7 b |
0.0 a -45.5 b |
0.0 a 22.3 b |
0.0 a 38.7 b |
||||||||||||||
B2PLYP | 0.0 a -186.8 b |
0.0 a -94.8 b |
0.0 a -117.3 b |
0.0 a -27.9 b |
0.0 a -27.9 b |
0.0 a -5.0 b |
0.0 a -30.8 b |
0.0 a -30.8 b |
0.0 a 3.6 b |
0.0 a 38.2 b |
0.0 a -18.6 b |
0.0 a -40.6 b |
0.0 a 11.7 b |
0.0 a -1.0 b |
0.0 a 22.8 b |
0.0 a -17.2 b |
0.0 a 27.8 b |
0.0 a 38.3 b |
0.0 a -35.8 b |
0.0 a 26.9 b |
0.0 a 37.8 b |
|||||
B2PLYP=FULL | 0.0 a -186.7 b |
0.0 a -94.7 b |
0.0 a -117.2 b |
0.0 a -27.3 b |
0.0 a -27.3 b |
0.0 a -4.5 b |
0.0 a -30.4 b |
0.0 a -30.4 b |
0.0 a 4.9 b |
0.0 a 39.0 b |
0.0 a -18.2 b |
0.0 a -40.3 b |
0.0 a 12.5 b |
0.0 a -0.5 b |
0.0 a 23.5 b |
0.0 a -17.3 b |
0.0 a 28.3 b |
0.0 a 38.8 b |
0.0 a -35.7 b |
0.0 a 26.8 b |
0.0 a 37.7 b |
|||||
B2PLYP=FULLultrafine | 0.0 a -186.7 b |
0.0 a -94.7 b |
0.0 a -117.2 b |
0.0 a -27.3 b |
0.0 a -4.5 b |
0.0 a -30.4 b |
0.0 a -30.4 b |
0.0 a 4.9 b |
0.0 a 39.0 b |
0.0 a -18.2 b |
0.0 a -0.6 b |
0.0 a -17.3 b |
0.0 a 28.3 b |
0.0 a 38.8 b |
0.0 a -35.7 b |
0.0 a 26.8 b |
0.0 a 37.7 b |
|||||||||
Configuration interaction | CID | 0.0 a -257.6 b |
0.0 a -146.2 b |
0.0 a -181.7 b |
0.0 a -57.5 b |
0.0 a -75.6 b |
0.0 a 9.8 b |
0.0 a -56.3 b |
0.0 a 0.6 b |
0.0 a 11.7 b |
0.0 a -77.7 b |
0.0 a 0.0 b |
0.0 a 11.5 b |
|||||||||||||
CISD | 0.0 a -243.5 b |
0.0 a -139.8 b |
0.0 a -167.9 b |
0.0 a -55.1 b |
0.0 a -72.7 b |
0.0 a 11.4 b |
0.0 a -53.8 b |
0.0 a 2.2 b |
0.0 a 13.3 b |
0.0 a -74.9 b |
0.0 a 1.6 b |
0.0 a 13.0 b |
||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -196.4 b |
0.0 a -129.1 b |
0.0 a -121.3 b |
0.0 a -43.5 b |
0.0 a -43.5 b |
0.0 a -23.0 b |
0.0 a -58.1 b |
0.0 a -58.1 b |
0.0 a -13.1 b |
0.0 a 16.9 b |
0.0 a -48.6 b |
0.0 a -68.4 b |
0.0 a -11.0 b |
0.0 a -22.0 b |
0.0 a 2.2 b |
0.0 a -46.1 b |
0.0 a 5.0 b |
0.0 a 17.7 b |
0.0 a -63.6 b |
0.0 a 4.3 b |
0.0 a 17.4 b |
||||
QCISD(T) | 0.0 a -36.9 b |
0.0 a -46.5 b |
0.0 a 23.5 b |
0.0 a -36.6 b |
0.0 a -57.7 b |
0.0 a -4.4 b |
0.0 a -12.1 b |
0.0 a 9.7 b |
0.0 a -38.0 b |
0.0 a 10.4 b |
0.0 a 24.0 b |
0.0 a -53.6 b |
0.0 a 9.8 b |
0.0 a 23.8 b |
||||||||||||
QCISD(T)=FULL | 0.0 a -34.9 b |
0.0 a -13.0 b |
0.0 a 27.3 b |
0.0 a -56.8 b |
0.0 a -1.3 b |
0.0 a 19.4 b |
0.0 a -10.5 b |
0.0 a 12.6 b |
0.0 a 24.8 b |
0.0 a -37.1 b |
0.0 a 13.5 b |
0.0 a 26.8 b |
0.0 a -52.9 b |
0.0 a 10.5 b |
0.0 a 24.5 b |
|||||||||||
Coupled Cluster | CCD | 0.0 a -263.2 b |
0.0 a -154.8 b |
0.0 a -185.7 b |
0.0 a -56.6 b |
0.0 a -56.6 b |
0.0 a -36.3 b |
0.0 a -72.9 b |
0.0 a -72.9 b |
0.0 a -23.5 b |
0.0 a 7.4 b |
0.0 a -64.4 b |
0.0 a -84.2 b |
0.0 a -21.4 b |
0.0 a -37.0 b |
0.0 a -8.6 b |
0.0 a -58.4 b |
0.0 a -4.3 b |
0.0 a 8.1 b |
0.0 a -78.5 b |
0.0 a -4.9 b |
0.0 a 7.9 b |
||||
CCSD | 0.0 a -48.8 b |
0.0 a -18.0 b |
0.0 a 12.2 b |
0.0 a -54.8 b |
0.0 a -74.2 b |
0.0 a -15.7 b |
0.0 a 5.5 b |
0.0 a -28.5 b |
0.0 a -3.0 b |
0.0 a -51.2 b |
0.0 a 0.5 b |
0.0 a 12.8 b |
0.0 a -69.2 b |
0.0 a -0.1 b |
0.0 a 12.6 b |
|||||||||||
CCSD=FULL | 0.0 a -46.6 b |
0.0 a -12.5 b |
0.0 a 16.2 b |
0.0 a -53.4 b |
0.0 a -73.2 b |
0.0 a -12.4 b |
0.0 a 8.7 b |
0.0 a -26.7 b |
0.0 a 0.2 b |
0.0 a 13.5 b |
0.0 a -50.4 b |
0.0 a 3.6 b |
0.0 a 15.8 b |
0.0 a -68.8 b |
0.0 a 0.4 b |
0.0 a 13.2 b |
||||||||||
CCSD(T) | 0.0 a -39.4 b |
0.0 a -39.4 b |
0.0 a -17.7 b |
0.0 a -49.0 b |
0.0 a -49.0 b |
0.0 a -10.0 b |
0.0 a 20.9 b |
0.0 a -39.6 b |
0.0 a -60.2 b |
0.0 a -6.9 b |
0.0 a 14.0 b |
0.0 a -15.3 b |
0.0 a 6.9 b |
0.0 a 18.8 b |
0.0 a -40.3 b |
0.0 a 8.0 b |
0.0 a 21.3 b |
0.0 a -56.0 b |
0.0 a 7.4 b |
0.0 a 21.1 b |
||||||
CCSD(T)=FULL | 0.0 a -37.4 b |
0.0 a 24.8 b |
0.0 a -38.3 b |
0.0 a -59.3 b |
0.0 a -3.7 b |
0.0 a 17.0 b |
0.0 a -13.7 b |
0.0 a 9.9 b |
0.0 a 22.3 b |
0.0 a -39.5 b |
0.0 a 11.1 b |
0.0 a 24.2 b |
0.0 a -55.4 b |
0.0 a 8.1 b |
0.0 a 21.8 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | 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 -134.1 b |
0.0 a -82.7 b |
0.0 a -135.8 b |
0.0 a -77.0 b |
0.0 a -129.0 b |
0.0 a -125.6 b |
0.0 a -11.4 b |
||
density functional | B3LYP | 0.0 a -123.2 b |
0.0 a -33.6 b |
0.0 a -118.0 b |
0.0 a -28.3 b |
0.0 a -134.1 b |
0.0 a -126.0 b |
0.0 a 25.0 b |
||
PBEPBE | 0.0 a 41.4 b |
|||||||||
wB97X-D | 0.0 a -142.4 b |
0.0 a -39.7 b |
0.0 a -136.8 b |
0.0 a -34.0 b |
0.0 a -153.2 b |
0.0 a -146.5 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a -22.8 b |
0.0 a -15.2 b |
0.0 a 42.3 b |