Methods with standard basis sets
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3-21G |
6-31G* |
6-31+G** |
6-311G* |
6-31G(2df,p) |
6-311+G(3df,2p) |
6-311+G(3df,2pd) |
TZVP |
cc-pVTZ |
aug-cc-pVTZ |
daug-cc-pVTZ |
hartree fock |
HF |
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density functional |
B3LYP |
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B3LYPultrafine |
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PBEPBE |
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PBEPBEultrafine |
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3-21G |
6-31G* |
6-31+G** |
6-311G* |
6-31G(2df,p) |
6-311+G(3df,2p) |
6-311+G(3df,2pd) |
TZVP |
cc-pVTZ |
aug-cc-pVTZ |
daug-cc-pVTZ |
Moller Plesset perturbation |
MP2 |
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Coupled Cluster |
CCSD(T) |
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3-21G |
6-31G* |
6-31+G** |
6-311G* |
6-31G(2df,p) |
6-311+G(3df,2p) |
6-311+G(3df,2pd) |
TZVP |
cc-pVTZ |
aug-cc-pVTZ |
daug-cc-pVTZ |
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the