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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 | HSO+ | 62470717 | Sulfur Monoxide, S-protonated | ![]() |
|
b | SOH+ | 62803127 | Sulfur Monoxide, protonated | ![]() |
composite | G2 | 0.0 a -20.2 b |
---|---|---|
G3 | 0.0 a -27.5 b |
|
G3B3 | 0.0 a -23.1 b |
|
G4 | 0.0 a -20.3 b |
|
CBS-Q | 0.0 a -28.0 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(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -235.2 b |
0.0 a -290.5 b |
0.0 a -175.7 b |
0.0 a -304.1 b |
0.0 a -161.1 b |
0.0 a -169.5 b |
0.0 a -171.5 b |
0.0 a -161.3 b |
0.0 a -162.8 b |
0.0 a -147.0 b |
0.0 a -143.1 b |
0.0 a -170.6 b |
0.0 a -168.5 b |
0.0 a -154.1 b |
0.0 a -148.2 b |
0.0 a -171.0 b |
0.0 a -154.8 b |
0.0 a -148.3 b |
0.0 a -142.8 b |
0.0 a -172.2 b |
0.0 a -154.9 b |
ROHF | 0.0 a -118.9 b |
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density functional | LSDA | 0.0 a -31.9 b |
||||||||||||||||||||
BLYP | 0.0 a -83.3 b |
0.0 a -125.5 b |
0.0 a -52.4 b |
0.0 a -129.3 b |
0.0 a -47.0 b |
0.0 a -54.2 b |
0.0 a -56.5 b |
0.0 a -47.0 b |
0.0 a -51.4 b |
0.0 a -41.2 b |
0.0 a -37.2 b |
0.0 a -55.9 b |
0.0 a -55.4 b |
0.0 a -45.8 b |
0.0 a -57.4 b |
0.0 a -45.8 b |
0.0 a -36.5 b |
0.0 a -57.9 b |
0.0 a -45.9 b |
|||
B1B95 | 0.0 a -108.4 b |
0.0 a -72.5 b |
0.0 a -72.5 b |
0.0 a -163.5 b |
0.0 a -62.1 b |
0.0 a -62.1 b |
0.0 a -72.1 b |
0.0 a -61.6 b |
0.0 a -66.1 b |
0.0 a -54.5 b |
0.0 a -70.9 b |
0.0 a -70.0 b |
0.0 a -59.1 b |
0.0 a -71.8 b |
0.0 a -59.5 b |
0.0 a -49.8 b |
0.0 a -59.5 b |
|||||
B3LYP | 0.0 a -108.3 b |
0.0 a -154.1 b |
0.0 a -71.8 b |
0.0 a -159.0 b |
0.0 a -64.3 b |
0.0 a -71.8 b |
0.0 a -74.0 b |
0.0 a -64.2 b |
0.0 a -68.2 b |
0.0 a -56.6 b |
0.0 a -52.5 b |
0.0 a -73.3 b |
0.0 a -72.6 b |
0.0 a -61.6 b |
0.0 a -57.0 b |
0.0 a -74.5 b |
0.0 a -61.9 b |
0.0 a -57.0 b |
0.0 a -51.8 b |
0.0 a -75.1 b |
0.0 a -62.0 b |
|
B3LYPultrafine | 0.0 a -154.1 b |
0.0 a -64.3 b |
0.0 a -71.8 b |
0.0 a -74.0 b |
0.0 a -64.2 b |
0.0 a -56.6 b |
0.0 a -52.5 b |
0.0 a -73.3 b |
0.0 a -72.6 b |
0.0 a -61.6 b |
0.0 a -74.5 b |
0.0 a -61.9 b |
0.0 a -51.8 b |
0.0 a -75.1 b |
0.0 a -62.0 b |
|||||||
B3PW91 | 0.0 a -109.6 b |
0.0 a -160.3 b |
0.0 a -76.4 b |
0.0 a -163.4 b |
0.0 a -67.4 b |
0.0 a -75.3 b |
0.0 a -77.1 b |
0.0 a -65.4 b |
0.0 a -70.3 b |
0.0 a -59.6 b |
0.0 a -55.7 b |
0.0 a -75.4 b |
0.0 a -74.1 b |
0.0 a -64.4 b |
0.0 a -76.0 b |
0.0 a -65.0 b |
0.0 a -54.7 b |
0.0 a -76.8 b |
0.0 a -65.1 b |
|||
mPW1PW91 | 0.0 a -117.5 b |
0.0 a -168.9 b |
0.0 a -82.9 b |
0.0 a -172.1 b |
0.0 a -73.4 b |
0.0 a -81.5 b |
0.0 a -83.4 b |
0.0 a -72.0 b |
0.0 a -76.8 b |
0.0 a -65.5 b |
0.0 a -61.8 b |
0.0 a -81.8 b |
0.0 a -80.0 b |
0.0 a -70.6 b |
0.0 a -82.1 b |
0.0 a -71.3 b |
0.0 a -60.8 b |
0.0 a -83.0 b |
0.0 a -71.4 b |
|||
M06-2X | 0.0 a -123.4 b |
0.0 a -180.0 b |
0.0 a -85.9 b |
0.0 a -181.1 b |
0.0 a -69.8 b |
0.0 a -77.5 b |
0.0 a -79.2 b |
0.0 a -70.7 b |
0.0 a -74.8 b |
0.0 a -60.2 b |
0.0 a -57.3 b |
0.0 a -79.7 b |
0.0 a -75.9 b |
0.0 a -66.5 b |
0.0 a -77.0 b |
0.0 a -66.9 b |
0.0 a -57.2 b |
0.0 a -77.5 b |
0.0 a -67.2 b |
|||
PBEPBE | 0.0 a -85.0 b |
0.0 a -131.0 b |
0.0 a -55.5 b |
0.0 a -133.2 b |
0.0 a -49.0 b |
0.0 a -56.6 b |
0.0 a -58.5 b |
0.0 a -47.8 b |
0.0 a -52.9 b |
0.0 a -43.4 b |
0.0 a -39.9 b |
0.0 a -57.5 b |
0.0 a -56.0 b |
0.0 a -48.3 b |
0.0 a -57.8 b |
0.0 a -48.7 b |
0.0 a -39.2 b |
0.0 a -58.6 b |
0.0 a -48.7 b |
|||
PBEPBEultrafine | 0.0 a -131.0 b |
0.0 a -49.0 b |
0.0 a -56.6 b |
0.0 a -58.5 b |
0.0 a -47.8 b |
0.0 a -43.4 b |
0.0 a -39.9 b |
0.0 a -57.5 b |
0.0 a -56.0 b |
0.0 a -48.3 b |
0.0 a -57.8 b |
0.0 a -48.7 b |
0.0 a -39.2 b |
0.0 a -58.6 b |
0.0 a -48.7 b |
|||||||
PBE1PBE | 0.0 a -117.6 b |
0.0 a -82.2 b |
0.0 a -82.2 b |
0.0 a -171.8 b |
0.0 a -73.0 b |
0.0 a -73.0 b |
0.0 a -83.0 b |
0.0 a -71.7 b |
0.0 a -76.3 b |
0.0 a -65.4 b |
0.0 a -61.7 b |
0.0 a -81.7 b |
0.0 a -79.9 b |
0.0 a -70.7 b |
0.0 a -81.8 b |
0.0 a -71.3 b |
0.0 a -61.0 b |
0.0 a -82.7 b |
0.0 a -71.3 b |
|||
HSEh1PBE | 0.0 a -117.1 b |
0.0 a -167.2 b |
0.0 a -81.5 b |
0.0 a -171.1 b |
0.0 a -72.9 b |
0.0 a -80.9 b |
0.0 a -82.8 b |
0.0 a -71.4 b |
0.0 a -76.0 b |
0.0 a -65.2 b |
0.0 a -61.3 b |
0.0 a -81.4 b |
0.0 a -79.7 b |
0.0 a -70.3 b |
0.0 a -81.6 b |
0.0 a -70.8 b |
0.0 a -60.6 b |
0.0 a -82.5 b |
0.0 a -70.9 b |
|||
TPSSh | 0.0 a -98.4 b |
0.0 a -150.3 b |
0.0 a -68.6 b |
0.0 a -151.7 b |
0.0 a -59.7 b |
0.0 a -67.0 b |
0.0 a -68.8 b |
0.0 a -57.3 b |
0.0 a -61.7 b |
0.0 a -51.2 b |
0.0 a -47.7 b |
0.0 a -67.3 b |
0.0 a -65.0 b |
0.0 a -55.9 b |
0.0 a -51.8 b |
0.0 a -66.8 b |
0.0 a -56.6 b |
0.0 a -51.8 b |
0.0 a -46.7 b |
0.0 a -67.7 b |
0.0 a -56.7 b |
|
wB97X-D | 0.0 a -109.3 b |
0.0 a -164.5 b |
0.0 a -75.0 b |
0.0 a -169.4 b |
0.0 a -65.7 b |
0.0 a -73.5 b |
0.0 a -75.4 b |
0.0 a -64.0 b |
0.0 a -68.6 b |
0.0 a -55.9 b |
0.0 a -51.1 b |
0.0 a -73.0 b |
0.0 a -72.0 b |
0.0 a -60.3 b |
0.0 a -56.3 b |
0.0 a -72.9 b |
0.0 a -60.7 b |
0.0 a -56.3 b |
0.0 a -50.1 b |
0.0 a -73.8 b |
0.0 a -60.8 b |
|
B97D3 | 0.0 a -98.0 b |
0.0 a -141.5 b |
0.0 a -64.1 b |
0.0 a -143.3 b |
0.0 a -57.4 b |
0.0 a -65.3 b |
0.0 a -66.9 b |
0.0 a -56.9 b |
0.0 a -62.1 b |
0.0 a -51.1 b |
0.0 a -47.4 b |
0.0 a -66.4 b |
0.0 a -63.2 b |
0.0 a -56.1 b |
0.0 a -51.5 b |
0.0 a -65.2 b |
0.0 a -56.4 b |
0.0 a -51.5 b |
0.0 a -46.5 b |
0.0 a -66.1 b |
0.0 a -56.4 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 | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -58.8 b |
0.0 a -120.8 b |
0.0 a -35.9 b |
0.0 a -120.1 b |
0.0 a -48.5 b |
0.0 a -50.8 b |
0.0 a -52.6 b |
0.0 a -44.9 b |
0.0 a -42.0 b |
0.0 a -31.2 b |
0.0 a -28.8 b |
0.0 a -47.5 b |
0.0 a -48.3 b |
0.0 a -34.6 b |
0.0 a -26.7 b |
0.0 a -50.5 b |
0.0 a -34.2 b |
0.0 a -26.3 b |
0.0 a -26.2 b |
0.0 a -51.2 b |
0.0 a -34.0 b |
MP2=FULL | 0.0 a -57.9 b |
0.0 a -120.2 b |
0.0 a -35.2 b |
0.0 a -119.5 b |
0.0 a -47.6 b |
0.0 a -49.4 b |
0.0 a -51.1 b |
0.0 a -44.8 b |
0.0 a -41.6 b |
0.0 a -29.5 b |
0.0 a -28.5 b |
0.0 a -46.7 b |
0.0 a -46.7 b |
0.0 a -32.7 b |
0.0 a -26.3 b |
0.0 a -48.2 b |
0.0 a -32.6 b |
0.0 a -25.7 b |
0.0 a -24.6 b |
0.0 a -49.2 b |
0.0 a -32.8 b |
|
ROMP2 | 0.0 a -32.3 b |
|||||||||||||||||||||
MP3 | 0.0 a -69.5 b |
0.0 a -74.2 b |
0.0 a -50.1 b |
0.0 a -70.3 b |
0.0 a -70.4 b |
0.0 a -56.9 b |
0.0 a -48.0 b |
0.0 a -74.6 b |
0.0 a -56.6 b |
|||||||||||||
MP3=FULL | 0.0 a -148.6 b |
0.0 a -59.6 b |
0.0 a -161.2 b |
0.0 a -69.1 b |
0.0 a -71.4 b |
0.0 a -73.2 b |
0.0 a -67.5 b |
0.0 a -63.8 b |
0.0 a -51.3 b |
0.0 a -50.7 b |
0.0 a -70.1 b |
0.0 a -69.2 b |
0.0 a -55.6 b |
0.0 a -72.0 b |
0.0 a -55.9 b |
0.0 a -47.3 b |
0.0 a -73.0 b |
0.0 a -56.0 b |
||||
MP4 | 0.0 a -107.3 b |
0.0 a -42.8 b |
0.0 a -33.7 b |
0.0 a -22.3 b |
0.0 a -39.7 b |
0.0 a -42.8 b |
0.0 a -27.8 b |
0.0 a -46.6 b |
0.0 a -27.9 b |
0.0 a -19.9 b |
0.0 a -46.3 b |
0.0 a -27.7 b |
||||||||||
MP4=FULL | 0.0 a -106.9 b |
0.0 a -42.2 b |
0.0 a -33.5 b |
0.0 a -22.1 b |
0.0 a -41.4 b |
0.0 a -26.3 b |
0.0 a -43.6 b |
0.0 a -18.5 b |
0.0 a -44.6 b |
|||||||||||||
B2PLYP | 0.0 a -90.6 b |
0.0 a -140.8 b |
0.0 a -59.8 b |
0.0 a -142.5 b |
0.0 a -57.6 b |
0.0 a -63.4 b |
0.0 a -65.3 b |
0.0 a -56.4 b |
0.0 a -57.9 b |
0.0 a -46.9 b |
0.0 a -43.3 b |
0.0 a -63.2 b |
0.0 a -63.2 b |
0.0 a -51.4 b |
0.0 a -64.8 b |
0.0 a -51.4 b |
0.0 a -42.2 b |
0.0 a -65.4 b |
0.0 a -51.4 b |
|||
B2PLYP=FULL | 0.0 a -90.3 b |
0.0 a -140.7 b |
0.0 a -59.6 b |
0.0 a -142.3 b |
0.0 a -57.3 b |
0.0 a -63.0 b |
0.0 a -64.8 b |
0.0 a -56.3 b |
0.0 a -57.8 b |
0.0 a -46.4 b |
0.0 a -43.2 b |
0.0 a -62.9 b |
0.0 a -62.7 b |
0.0 a -50.8 b |
0.0 a -64.1 b |
0.0 a -50.9 b |
0.0 a -41.8 b |
0.0 a -64.8 b |
0.0 a -51.0 b |
|||
B2PLYP=FULLultrafine | 0.0 a -90.3 b |
0.0 a -140.7 b |
0.0 a -59.6 b |
0.0 a -142.3 b |
0.0 a -57.3 b |
0.0 a -63.0 b |
0.0 a -64.8 b |
0.0 a -56.3 b |
0.0 a -57.8 b |
0.0 a -46.4 b |
0.0 a -43.2 b |
0.0 a -62.9 b |
0.0 a -62.7 b |
0.0 a -50.8 b |
0.0 a -64.1 b |
0.0 a -50.9 b |
0.0 a -41.8 b |
0.0 a -64.8 b |
0.0 a -51.0 b |
|||
Configuration interaction | CID | 0.0 a -162.6 b |
0.0 a -75.5 b |
0.0 a -173.9 b |
0.0 a -85.3 b |
0.0 a -83.5 b |
0.0 a -69.5 b |
0.0 a -87.9 b |
0.0 a -77.3 b |
0.0 a -67.7 b |
0.0 a -92.9 b |
0.0 a -77.7 b |
||||||||||
CISD | 0.0 a -160.7 b |
0.0 a -76.9 b |
0.0 a -171.0 b |
0.0 a -84.6 b |
0.0 a -82.2 b |
0.0 a -68.8 b |
0.0 a -86.8 b |
0.0 a -76.6 b |
0.0 a -67.0 b |
0.0 a -92.0 b |
0.0 a -77.2 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(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -136.1 b |
0.0 a -58.8 b |
0.0 a -146.4 b |
0.0 a -65.5 b |
0.0 a -68.0 b |
0.0 a -69.7 b |
0.0 a -61.5 b |
0.0 a -57.9 b |
0.0 a -51.2 b |
0.0 a -48.0 b |
0.0 a -65.2 b |
0.0 a -66.5 b |
0.0 a -54.9 b |
0.0 a -70.3 b |
0.0 a -55.3 b |
0.0 a -46.0 b |
0.0 a -71.0 b |
0.0 a -55.2 b |
|||
QCISD(T) | 0.0 a -50.4 b |
0.0 a -46.5 b |
0.0 a -34.4 b |
0.0 a -50.6 b |
0.0 a -52.1 b |
0.0 a -40.7 b |
0.0 a -55.7 b |
0.0 a -40.9 b |
0.0 a -32.5 b |
0.0 a -40.8 b |
||||||||||||
QCISD(T)=FULL | 0.0 a -49.9 b |
0.0 a -54.0 b |
0.0 a -34.4 b |
0.0 a -50.7 b |
0.0 a -39.2 b |
0.0 a -33.9 b |
0.0 a -53.7 b |
0.0 a -33.5 b |
0.0 a -31.1 b |
0.0 a -54.7 b |
||||||||||||
QCISD(TQ) | 0.0 a -47.8 b |
0.0 a -52.4 b |
0.0 a -33.8 b |
0.0 a -49.3 b |
0.0 a -39.8 b |
0.0 a -33.4 b |
0.0 a -52.6 b |
0.0 a -40.0 b |
0.0 a -53.4 b |
|||||||||||||
QCISD(TQ)=FULL | 0.0 a -47.4 b |
0.0 a -34.0 b |
0.0 a -50.8 b |
|||||||||||||||||||
Coupled Cluster | CCD | 0.0 a -136.5 b |
0.0 a -54.0 b |
0.0 a -146.1 b |
0.0 a -64.5 b |
0.0 a -67.7 b |
0.0 a -69.5 b |
0.0 a -61.7 b |
0.0 a -58.8 b |
0.0 a -49.9 b |
0.0 a -47.4 b |
0.0 a -65.4 b |
0.0 a -65.8 b |
0.0 a -54.2 b |
0.0 a -69.6 b |
0.0 a -54.3 b |
0.0 a -45.3 b |
0.0 a -70.4 b |
0.0 a -54.1 b |
|||
CCSD | 0.0 a -64.6 b |
0.0 a -67.2 b |
0.0 a -68.9 b |
0.0 a -61.3 b |
0.0 a -57.9 b |
0.0 a -51.0 b |
0.0 a -48.2 b |
0.0 a -64.9 b |
0.0 a -65.7 b |
0.0 a -54.9 b |
0.0 a -48.0 b |
0.0 a -69.3 b |
0.0 a -55.3 b |
0.0 a -46.2 b |
0.0 a -70.1 b |
|||||||
CCSD=FULL | 0.0 a -64.3 b |
0.0 a -49.9 b |
0.0 a -49.3 b |
0.0 a -64.9 b |
0.0 a -64.5 b |
0.0 a -53.9 b |
0.0 a -48.8 b |
0.0 a -67.6 b |
0.0 a -54.6 b |
0.0 a -48.5 b |
0.0 a -45.7 b |
0.0 a -68.6 b |
0.0 a -54.8 b |
|||||||||
CCSD(T) | 0.0 a -50.5 b |
0.0 a -53.6 b |
0.0 a -55.3 b |
0.0 a -46.7 b |
0.0 a -43.9 b |
0.0 a -38.1 b |
0.0 a -34.7 b |
0.0 a -50.7 b |
0.0 a -52.0 b |
0.0 a -40.9 b |
0.0 a -34.1 b |
0.0 a -55.6 b |
0.0 a -34.0 b |
0.0 a -32.7 b |
0.0 a -56.4 b |
0.0 a -41.0 b |
||||||
CCSD(T)=FULL | 0.0 a -50.0 b |
0.0 a -34.7 b |
0.0 a -50.2 b |
0.0 a -50.7 b |
0.0 a -39.4 b |
0.0 a -34.1 b |
0.0 a -53.6 b |
0.0 a -39.9 b |
0.0 a -33.8 b |
0.0 a -31.4 b |
0.0 a -54.6 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(T+d)Z | 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 -297.3 b |
0.0 a -158.4 b |
0.0 a -296.4 b |
0.0 a -160.1 b |
0.0 a -307.9 b |
0.0 a -306.1 b |
0.0 a -144.2 b |
||
density functional | BLYP | 0.0 a -37.3 b |
||||||||
B1B95 | 0.0 a -50.8 b |
|||||||||
B3LYP | 0.0 a -164.6 b |
0.0 a -68.3 b |
0.0 a -160.7 b |
0.0 a -67.2 b |
0.0 a -177.0 b |
0.0 a -169.5 b |
0.0 a -52.9 b |
|||
B3LYPultrafine | 0.0 a -52.9 b |
|||||||||
B3PW91 | 0.0 a -55.8 b |
|||||||||
mPW1PW91 | 0.0 a -62.0 b |
|||||||||
M06-2X | 0.0 a -58.0 b |
|||||||||
PBEPBE | 0.0 a -40.1 b |
|||||||||
PBEPBEultrafine | 0.0 a -40.1 b |
|||||||||
PBE1PBE | 0.0 a -62.1 b |
|||||||||
HSEh1PBE | 0.0 a -61.8 b |
|||||||||
TPSSh | 0.0 a -47.8 b |
|||||||||
wB97X-D | 0.0 a -169.3 b |
0.0 a -65.2 b |
0.0 a -164.0 b |
0.0 a -63.2 b |
0.0 a -183.6 b |
0.0 a -178.2 b |
0.0 a -51.5 b |
|||
B97D3 | 0.0 a -47.3 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -129.2 b |
0.0 a -48.7 b |
0.0 a -120.8 b |
0.0 a -45.6 b |
0.0 a -145.0 b |
0.0 a -135.9 b |
0.0 a -26.4 b |
||
MP2=FULL | 0.0 a -25.4 b |
|||||||||
MP3 | 0.0 a -48.2 b |
|||||||||
MP3=FULL | 0.0 a -48.2 b |
|||||||||
MP4=FULL | 0.0 a -19.0 b |
|||||||||
B2PLYP | 0.0 a -43.0 b |
|||||||||
B2PLYP=FULL | 0.0 a -42.7 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a -42.7 b |
|||||||||
Configuration interaction | CID | 0.0 a -68.0 b |
||||||||
CISD | 0.0 a -67.4 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a -46.3 b |
||||||||
QCISD(T) | 0.0 a -32.6 b |
|||||||||
QCISD(T)=FULL | 0.0 a -31.8 b |
|||||||||
QCISD(TQ) | 0.0 a -31.9 b |
|||||||||
Coupled Cluster | CCD | 0.0 a -45.5 b |
||||||||
CCSD | 0.0 a -46.4 b |
|||||||||
CCSD=FULL | 0.0 a -46.8 b |
|||||||||
CCSD(T) | 0.0 a -32.8 b |
|||||||||
CCSD(T)=FULL | 0.0 a -32.1 b |