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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 | CHFCHClz | 2268317 | (Z)-1-Chloro-2-fluoroethene | ![]() |
|
b | CHFCHCl | 2268328 | (E)-1-chloro-2-fluoroethene | ![]() |
|
c | C2H2ClF | 2317911 | 1-chloro-1-fluoroethylene | ![]() |
composite | G2 | 0.0 a 1.5 b -13.2 c |
---|---|---|
G3 | 0.0 a 1.4 b -13.4 c |
|
G3B3 | 0.0 a 1.6 b -12.6 c |
|
G4 | 0.0 a 1.7 b -12.1 c |
|
CBS-Q | 0.0 a 0.2 b -15.2 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -0.1 b -13.6 c |
0.0 a 3.1 b 5.9 c |
0.0 a 3.0 b 0.3 c |
0.0 a -0.3 b 3.2 c |
0.0 a 1.7 b -4.4 c |
0.0 a 1.7 b -4.2 c |
0.0 a 1.5 b -4.8 c |
0.0 a 2.0 b -3.9 c |
0.0 a 1.9 b -3.5 c |
0.0 a 2.1 b -7.5 c |
0.0 a 2.3 b -6.4 c |
0.0 a 1.3 b -4.7 c |
0.0 a 1.0 b -5.3 c |
0.0 a 1.6 b -6.8 c |
0.0 a 1.7 b -5.2 c |
0.0 a 2.1 b -5.9 c |
density functional | LSDA | 0.0 a 1.2 b -26.9 c |
0.0 a 6.7 b -8.2 c |
0.0 a 3.5 b -9.0 c |
0.0 a 4.6 b -12.5 c |
0.0 a 4.6 b -12.6 c |
0.0 a 3.9 b -13.2 c |
0.0 a 4.8 b -11.8 c |
0.0 a 4.8 b -12.0 c |
0.0 a 5.5 b -14.9 c |
0.0 a 4.4 b -14.5 c |
0.0 a 4.0 b -13.7 c |
0.0 a 3.2 b -15.8 c |
0.0 a 4.0 b -15.0 c |
0.0 a 4.1 b -14.0 c |
0.0 a 4.3 b -14.3 c |
|
BLYP | 0.0 a 0.8 b -25.6 c |
0.0 a 5.4 b -5.7 c |
0.0 a 5.5 b -5.3 c |
0.0 a 1.6 b -5.1 c |
0.0 a 3.1 b -8.8 c |
0.0 a 3.1 b -8.8 c |
0.0 a 2.0 b -8.8 c |
0.0 a 3.0 b -8.1 c |
0.0 a 2.9 b -8.0 c |
0.0 a 4.0 b -11.0 c |
0.0 a 2.5 b -10.1 c |
0.0 a 1.9 b -9.8 c |
0.0 a 1.7 b -11.7 c |
0.0 a 2.0 b -10.9 c |
0.0 a 2.2 b -9.5 c |
0.0 a 2.3 b -9.8 c |
|
B1B95 | 0.0 a 0.9 b -20.9 c |
0.0 a 5.2 b -4.0 c |
0.0 a 1.8 b -3.6 c |
0.0 a 3.2 b -8.7 c |
0.0 a 3.2 b -8.7 c |
0.0 a 2.5 b -9.4 c |
0.0 a 3.4 b -8.2 c |
0.0 a 3.3 b -8.2 c |
0.0 a 3.8 b -11.6 c |
0.0 a 3.1 b -10.6 c |
0.0 a 2.5 b -9.7 c |
0.0 a 2.2 b -11.0 c |
0.0 a 2.6 b -11.2 c |
0.0 a 2.7 b -10.0 c |
0.0 a 2.9 b -10.3 c |
||
B3LYP | 0.0 a 0.8 b -21.7 c |
0.0 a 5.3 b -2.8 c |
0.0 a 5.2 b -4.0 c |
0.0 a 1.4 b -3.3 c |
0.0 a 2.9 b -8.1 c |
0.0 a 3.0 b -8.1 c |
0.0 a 2.1 b -8.3 c |
0.0 a 3.0 b -7.3 c |
0.0 a 3.0 b -7.3 c |
0.0 a 3.7 b -10.6 c |
0.0 a 2.7 b -9.7 c |
0.0 a 2.0 b -8.9 c |
0.0 a 1.8 b -10.6 c |
0.0 a 2.2 b -10.3 c |
0.0 a 2.4 b -9.0 c |
0.0 a 2.5 b -9.3 c |
|
B3LYPultrafine | 0.0 a 5.2 b -2.9 c |
0.0 a 2.9 b -8.1 c |
0.0 a 3.0 b -8.1 c |
0.0 a 2.1 b -8.3 c |
0.0 a 3.0 b -7.3 c |
0.0 a 2.7 b -9.7 c |
0.0 a 2.0 b -9.0 c |
0.0 a 1.8 b -10.6 c |
0.0 a 2.1 b -10.4 c |
0.0 a 2.3 b -9.0 c |
0.0 a 2.5 b -9.4 c |
||||||
B3PW91 | 0.0 a 0.9 b -21.7 c |
0.0 a 5.0 b -3.2 c |
0.0 a 4.9 b -4.3 c |
0.0 a 1.5 b -4.0 c |
0.0 a 2.9 b -8.8 c |
0.0 a 3.0 b -8.8 c |
0.0 a 2.2 b -9.3 c |
0.0 a 3.2 b -8.1 c |
0.0 a 3.1 b -8.1 c |
0.0 a 3.6 b -11.5 c |
0.0 a 2.8 b -10.8 c |
0.0 a 2.3 b -9.6 c |
0.0 a 1.9 b -11.0 c |
0.0 a 2.4 b -11.2 c |
0.0 a 2.4 b -9.9 c |
0.0 a 2.7 b -10.4 c |
|
mPW1PW91 | 0.0 a 0.9 b -20.9 c |
0.0 a 5.2 b -2.6 c |
0.0 a 5.1 b -4.1 c |
0.0 a 1.7 b -3.7 c |
0.0 a 3.1 b -8.7 c |
0.0 a 3.2 b -8.7 c |
0.0 a 2.4 b -9.4 c |
0.0 a 3.3 b -8.1 c |
0.0 a 3.3 b -8.2 c |
0.0 a 3.7 b -11.5 c |
0.0 a 3.0 b -10.8 c |
0.0 a 2.4 b -9.6 c |
0.0 a 2.1 b -10.9 c |
0.0 a 2.5 b -11.2 c |
0.0 a 2.5 b -10.0 c |
0.0 a 2.9 b -10.4 c |
|
M06-2X | 0.0 a 0.5 b -19.9 c |
0.0 a 4.3 b -1.6 c |
0.0 a 4.2 b |
0.0 a 1.3 b -4.1 c |
0.0 a 2.5 b -9.5 c |
0.0 a 2.5 b -9.4 c |
0.0 a 1.8 b -10.0 c |
0.0 a 2.7 b -8.5 c |
0.0 a 2.6 b -8.3 c |
0.0 a 3.1 b -11.9 c |
0.0 a 1.6 b -9.5 c |
0.0 a 1.6 b -11.2 c |
0.0 a 2.1 b -11.2 c |
0.0 a 1.9 b -10.6 c |
0.0 a 2.4 b -10.5 c |
||
PBEPBE | 0.0 a 1.1 b -25.8 c |
0.0 a 5.8 b -6.4 c |
0.0 a 5.8 b -6.0 c |
0.0 a 2.3 b -6.4 c |
0.0 a 3.6 b -10.1 c |
0.0 a 3.7 b -10.2 c |
0.0 a 2.8 b -10.6 c |
0.0 a 3.7 b -9.6 c |
0.0 a 3.7 b -9.6 c |
0.0 a 4.3 b -12.5 c |
0.0 a 3.2 b -11.9 c |
0.0 a 2.7 b -11.4 c |
0.0 a 2.3 b -13.0 c |
0.0 a 2.8 b -12.6 c |
0.0 a 2.9 b -11.4 c |
0.0 a 3.1 b -11.6 c |
|
PBEPBEultrafine | 0.0 a 5.8 b -6.5 c |
0.0 a 3.6 b -10.1 c |
0.0 a 3.7 b -10.1 c |
0.0 a 2.8 b -10.6 c |
0.0 a 3.7 b -9.6 c |
0.0 a 3.2 b -11.9 c |
0.0 a 2.7 b -11.4 c |
0.0 a 2.4 b -12.9 c |
0.0 a 2.8 b -12.6 c |
0.0 a 2.9 b -11.4 c |
0.0 a 3.1 b -11.7 c |
||||||
PBE1PBE | 0.0 a 0.9 b -21.1 c |
0.0 a 5.3 b -4.3 c |
0.0 a 1.9 b -4.0 c |
0.0 a 3.3 b -9.1 c |
0.0 a 3.3 b -9.1 c |
0.0 a 2.6 b -9.7 c |
0.0 a 3.5 b -8.6 c |
0.0 a 3.5 b -8.6 c |
0.0 a 3.9 b -11.9 c |
0.0 a 3.2 b -11.2 c |
0.0 a 2.6 b -10.1 c |
0.0 a 2.2 b -11.4 c |
0.0 a 2.7 b -11.7 c |
0.0 a 2.8 b -10.4 c |
0.0 a 3.1 b -10.8 c |
||
HSEh1PBE | 0.0 a 0.9 b -21.2 c |
0.0 a 5.4 b -2.9 c |
0.0 a 5.3 b -4.3 c |
0.0 a 1.9 b -3.9 c |
0.0 a 3.3 b -9.0 c |
0.0 a 3.4 b -9.0 c |
0.0 a 2.6 b -9.6 c |
0.0 a 3.5 b -8.4 c |
0.0 a 3.4 b -8.4 c |
0.0 a 3.9 b -11.7 c |
0.0 a 3.2 b -11.0 c |
0.0 a 2.6 b -10.0 c |
0.0 a 2.2 b -11.3 c |
0.0 a 2.7 b -11.5 c |
0.0 a 2.7 b -10.3 c |
0.0 a 3.1 b -10.7 c |
|
TPSSh | 0.0 a 0.9 b -23.4 c |
0.0 a 5.1 b -2.7 c |
0.0 a 5.3 b -3.5 c |
0.0 a 1.5 b -3.4 c |
0.0 a 3.0 b -7.6 c |
0.0 a 3.1 b -7.5 c |
0.0 a 2.1 b -8.0 c |
0.0 a 3.2 b -7.0 c |
0.0 a 3.1 b -6.9 c |
0.0 a 3.7 b -10.0 c |
0.0 a 2.8 b -9.3 c |
0.0 a 2.1 b -8.4 c |
0.0 a 1.9 b -9.8 c |
0.0 a 2.4 b -9.8 c |
0.0 a 2.3 b -8.6 c |
0.0 a 2.6 b -9.0 c |
|
wB97X-D | 0.0 a 0.6 b -20.1 c |
0.0 a 3.9 b -2.6 c |
0.0 a 3.9 b -4.4 c |
0.0 a 0.8 b -3.6 c |
0.0 a 2.2 b -9.0 c |
0.0 a 2.3 b -9.0 c |
0.0 a 1.6 b -9.4 c |
0.0 a 2.5 b -8.3 c |
0.0 a 2.4 b -8.4 c |
0.0 a 2.9 b -11.6 c |
0.0 a 2.3 b -10.9 c |
0.0 a 1.8 b -9.7 c |
0.0 a 1.4 b -10.8 c |
0.0 a 2.0 b -11.3 c |
0.0 a 1.8 b -9.7 c |
0.0 a 2.3 b -10.5 c |
|
B97D3 | 0.0 a 1.1 b -24.9 c |
0.0 a 4.8 b -5.3 c |
0.0 a 5.0 b -5.2 c |
0.0 a 1.4 b -5.3 c |
0.0 a 3.0 b -9.3 c |
0.0 a 3.1 b -9.3 c |
0.0 a 2.2 b -9.6 c |
0.0 a 3.1 b -8.6 c |
0.0 a 3.1 b -8.6 c |
0.0 a 3.6 b -11.8 c |
0.0 a 2.8 b -10.9 c |
0.0 a 2.2 b -10.2 c |
0.0 a 1.9 b -11.6 c |
0.0 a 2.3 b -11.5 c |
0.0 a 2.4 b -10.1 c |
0.0 a 2.7 b -10.6 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a 0.7 b -17.0 c |
0.0 a 4.8 b -1.7 c |
0.0 a 4.7 b -3.9 c |
0.0 a 1.2 b -2.9 c |
0.0 a 3.0 b -10.0 c |
0.0 a 3.2 b -10.3 c |
0.0 a 2.8 b -11.8 c |
0.0 a 3.2 b -10.4 c |
0.0 a 3.2 b -9.7 c |
0.0 a 4.5 b -12.8 c |
0.0 a 3.6 b -12.3 c |
0.0 a 2.3 b -11.1 c |
0.0 a 2.3 b -11.9 c |
0.0 a 2.8 b -12.5 c |
0.0 a 2.9 b -11.3 c |
0.0 a 3.4 b -11.7 c |
MP2=FULL | 0.0 a 0.7 b -17.1 c |
0.0 a 4.8 b -1.7 c |
0.0 a 4.8 b -4.0 c |
0.0 a 1.2 b -3.0 c |
0.0 a 3.1 b -10.3 c |
0.0 a 3.3 b -10.6 c |
0.0 a 2.9 b -12.0 c |
0.0 a 3.3 b -10.7 c |
0.0 a 3.3 b -9.8 c |
0.0 a 5.2 b -13.5 c |
0.0 a 3.7 b -12.7 c |
0.0 a 2.3 b -11.3 c |
0.0 a 2.3 b -12.0 c |
0.0 a 2.6 b -12.6 c |
0.0 a 3.0 b -11.5 c |
0.0 a 3.5 b -11.8 c |
|
MP3 | 0.0 a 2.0 b -8.4 c |
0.0 a 2.0 b -9.6 c |
0.0 a 2.6 b -10.1 c |
0.0 a 1.5 b -9.1 c |
0.0 a 1.5 b -9.7 c |
0.0 a 1.9 b -10.2 c |
|||||||||||
MP3=FULL | 0.0 a 3.9 b -0.6 c |
0.0 a 3.9 b -3.5 c |
0.0 a 0.5 b -2.0 c |
0.0 a 2.1 b -8.6 c |
0.0 a 2.4 b -8.8 c |
0.0 a 2.1 b -9.8 c |
0.0 a 2.3 b -9.0 c |
0.0 a 2.4 b -8.0 c |
0.0 a 4.0 b -11.6 c |
0.0 a 2.8 b -10.5 c |
0.0 a 1.5 b -9.3 c |
0.0 a 1.5 b -9.8 c |
0.0 a -10.2 c |
0.0 a 2.0 b -9.3 c |
0.0 a 2.4 b |
||
MP4 | 0.0 a 4.4 b -1.4 c |
0.0 a 2.7 b -9.4 c |
0.0 a 2.9 b -8.9 c |
0.0 a 3.1 b -11.7 c |
0.0 a 1.9 b -10.3 c |
0.0 a 2.0 b -11.1 c |
0.0 a 2.5 b -11.9 c |
0.0 a 2.2 b -10.9 c |
NC NC |
||||||||
MP4=FULL | 0.0 a 4.4 b -1.4 c |
0.0 a 2.8 b -9.6 c |
0.0 a 2.9 b -9.0 c |
0.0 a 3.3 b -12.2 c |
0.0 a 2.0 b -11.2 c |
0.0 a 2.2 b -11.9 c |
0.0 a 2.4 b -10.7 c |
0.0 a 3.0 b |
|||||||||
B2PLYP | 0.0 a 0.8 b -19.2 c |
0.0 a 5.2 b -1.8 c |
0.0 a 5.1 b -3.7 c |
0.0 a 1.4 b -2.7 c |
0.0 a 3.0 b -8.5 c |
0.0 a 3.1 b -8.5 c |
0.0 a 2.4 b -9.2 c |
0.0 a 3.1 b -8.1 c |
0.0 a 3.1 b -7.8 c |
0.0 a 4.0 b -11.1 c |
0.0 a 3.0 b -10.4 c |
0.0 a 2.1 b -9.4 c |
0.0 a 2.0 b -10.8 c |
0.0 a 2.4 b -10.9 c |
0.0 a 2.6 b -9.6 c |
0.0 a 2.9 b -10.0 c |
|
B2PLYP=FULL | 0.0 a 0.8 b -19.3 c |
0.0 a 5.2 b -1.8 c |
0.0 a 5.1 b -3.7 c |
0.0 a 1.4 b -2.7 c |
0.0 a 3.0 b -8.6 c |
0.0 a 3.1 b -8.6 c |
0.0 a 2.4 b -9.3 c |
0.0 a 3.1 b -8.2 c |
0.0 a 3.1 b -7.9 c |
0.0 a 4.2 b -11.3 c |
0.0 a 3.1 b -10.5 c |
0.0 a 2.1 b -9.5 c |
0.0 a 2.0 b -10.8 c |
0.0 a 2.4 b -10.9 c |
0.0 a 2.6 b -9.6 c |
0.0 a 2.9 b -10.0 c |
|
B2PLYP=FULLultrafine | 0.0 a 0.8 b -19.3 c |
0.0 a 5.2 b -1.8 c |
0.0 a 5.1 b -3.7 c |
0.0 a 1.3 b -2.7 c |
0.0 a 3.1 b -8.6 c |
0.0 a 2.4 b -9.3 c |
0.0 a 3.1 b -8.2 c |
0.0 a 3.1 b -7.9 c |
0.0 a 4.2 b -11.3 c |
0.0 a 3.1 b -10.5 c |
0.0 a 2.1 b -9.5 c |
0.0 a 2.6 b -9.6 c |
|||||
Configuration interaction | CID | 0.0 a 3.9 b 1.0 c |
0.0 a 3.8 b -2.3 c |
0.0 a 0.4 b -0.7 c |
0.0 a 2.1 b -7.4 c |
0.0 a 2.4 b -7.6 c |
0.0 a 2.8 b -9.4 c |
||||||||||
CISD | 0.0 a 3.9 b 1.0 c |
0.0 a 3.9 b -2.4 c |
0.0 a 0.4 b -0.7 c |
0.0 a 2.2 b -7.4 c |
0.0 a 2.5 b -7.7 c |
0.0 a 2.8 b -9.5 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a 3.8 b -0.0 c |
0.0 a 4.0 b -3.0 c |
0.0 a 0.4 b -1.2 c |
0.0 a 2.3 b -8.0 c |
0.0 a 2.5 b -7.9 c |
0.0 a 2.1 b -9.2 c |
0.0 a 2.4 b -8.3 c |
0.0 a 2.4 b -7.3 c |
0.0 a 3.6 b -10.5 c |
0.0 a 2.7 b -9.9 c |
0.0 a 1.5 b -8.6 c |
0.0 a 1.6 b -9.3 c |
0.0 a 2.1 b -10.0 c |
0.0 a 2.0 b -8.8 c |
||
QCISD(T) | 0.0 a 2.2 b -8.8 c |
0.0 a 2.4 b -9.1 c |
0.0 a 2.8 b -10.8 c |
0.0 a 1.5 b -9.5 c |
0.0 a 1.5 b -10.2 c |
0.0 a 2.1 b -10.9 c |
0.0 a 2.0 b -9.8 c |
0.0 a 2.6 b -10.1 c |
|||||||||
QCISD(T)=FULL | 0.0 a 2.3 b -9.0 c |
0.0 a 2.2 b -10.3 c |
0.0 a 2.9 b -11.2 c |
0.0 a 1.5 b -10.2 c |
0.0 a 1.8 b -10.9 c |
0.0 a 2.0 b -10.0 c |
|||||||||||
Coupled Cluster | CCD | 0.0 a 3.8 b -0.2 c |
0.0 a 3.8 b -3.0 c |
0.0 a 0.3 b -1.5 c |
0.0 a 2.0 b -8.1 c |
0.0 a 2.2 b -8.2 c |
0.0 a 1.9 b -9.3 c |
0.0 a 2.2 b -8.4 c |
0.0 a 2.2 b -7.5 c |
0.0 a 3.3 b -10.6 c |
0.0 a 2.5 b -9.9 c |
0.0 a 1.3 b -8.7 c |
0.0 a 1.4 b -9.4 c |
0.0 a 1.9 b -10.0 c |
0.0 a 1.8 b -8.9 c |
0.0 a 2.4 b -9.2 c |
|
CCSD | 0.0 a 2.1 b -8.0 c |
0.0 a 3.5 b -10.5 c |
0.0 a 2.7 b -9.9 c |
0.0 a 1.4 b -8.6 c |
0.0 a 1.4 b -9.2 c |
0.0 a 2.0 b -9.9 c |
0.0 a 1.9 b -8.8 c |
0.0 a 2.5 b -9.2 c |
|||||||||
CCSD=FULL | 0.0 a 2.2 b -8.2 c |
0.0 a 4.2 b -11.2 c |
NC NC |
0.0 a 1.4 b -8.7 c |
0.0 a 1.5 b -9.3 c |
0.0 a -9.9 c |
0.0 a 1.9 b -9.1 c |
0.0 a 2.5 b |
|||||||||
CCSD(T) | 0.0 a 2.2 b -8.7 c |
0.0 a 2.4 b -8.7 c |
0.0 a 2.0 b -10.1 c |
0.0 a 2.4 b -9.0 c |
0.0 a 2.3 b -7.9 c |
0.0 a 3.7 b -11.3 c |
NC NC |
0.0 a 1.4 b -9.4 c |
0.0 a 1.5 b -10.1 c |
0.0 a 2.0 b -10.8 c |
0.0 a 1.9 b -9.7 c |
||||||
CCSD(T)=FULL | 0.0 a 2.3 b -9.0 c |
0.0 a 2.9 b -11.1 c |
0.0 a 1.5 b -9.6 c |
0.0 a 1.5 b -10.2 c |
0.0 a 1.8 b -10.8 c |
0.0 a 2.0 b -10.0 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -1.8 b 5.1 c |
0.0 a 0.7 b -2.3 c |
0.0 a -1.1 b 3.6 c |
0.0 a 1.0 b -4.5 c |
0.0 a -1.8 b 2.1 c |
0.0 a -1.8 b 1.7 c |
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density functional | B3LYP | 0.0 a -1.0 b -3.1 c |
0.0 a 1.3 b -7.6 c |
0.0 a -0.4 b -3.2 c |
0.0 a 1.5 b -8.3 c |
0.0 a -0.5 b -5.9 c |
0.0 a -0.5 b -6.2 c |
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wB97X-D | 0.0 a -1.1 b -2.8 c |
0.0 a 1.0 b -7.5 c |
0.0 a -0.5 b -3.2 c |
0.0 a 1.3 b -8.9 c |
0.0 a -0.8 b -5.0 c |
0.0 a -0.8 b -5.3 c |
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Moller Plesset perturbation | MP2 | 0.0 a -0.9 b -2.6 c |
0.0 a 1.7 b -9.7 c |
0.0 a -0.5 b -2.7 c |
0.0 a 1.8 b -10.0 c |
0.0 a -0.8 b -5.3 c |
0.0 a -0.6 b -4.4 c |