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Composite level of theory for spectroscopic constants and associated QC programs.
| Name | Method | Program |
|---|---|---|
| E Base | CCSD(T)/cc-pCV[Q5]Z | NWChem |
| ΔEBasis | MP2/(aug-cc-pCV[56]Z − cc-pCV[Q5]Z) | Psi4 |
| ΔEDBOC | CCSD/cc-pCVDZ | CFOUR |
| ΔERel | X2C-CCSD(T)/cc-pCVTZ | Psi4 |
| ΔECCSDTQ | [CCSDTQ − CCSD(T)]/cc-pVTZ | CFOUR |
| ΔEFCI | (FCI − CCSDTQ)/cc-pVDZ | GAMESS/ |
| CFOUR |
