Molecule - icon for Allen-data Examples of Møller-Plesset perturbation theory

List of examples. To view details for each example, follow a link to its name
NameMoleculeBasisStructureMøller-Plesset perturbation series
o1Necc-pVDZ
                                  2              -6  8
-128.869 + 0.185524 z + 0.002358 z  + ... - 3. 10   z
o2Necc-pVTZ-(f)
                                  2              -6  14
-129.022 + 0.240879 z - 0.001007 z  + ... - 6. 10   z
o3F-cc-pVTZ-(f)
                               2              -6  12
-99.926 + 0.2476 z - 0.004645 z  + ... - 2. 10   z
o4HFcc-pVTZ-(f/d)
                                 2                   14
-100.569 + 0.248946 z - 0.00149 z  + ... - 0.000028 z
o5H2Occ-pVDZ(+)
                                  2                   30
-76.4789 + 0.208023 z + 0.004839 z  + ... - 0.000157 z
o6CH2aug-cc-pVDZtheta=104.5`256
                                  2             32
-39.1806 + 0.115682 z + 0.021138 z  + ... + 0. z
o7CH2cc-pVTZ-(f/d)theta=104.5`256
                                  2              -6  32
-39.2083 + 0.126792 z + 0.019942 z  + ... + 1. 10   z
o8C2cc-pVDZ(+)
                                 2                   24
-76.0725 + 0.31151 z - 0.032487 z  + ... - 0.001578 z
o9N2cc-pVDZ
                                 2              -6  14
-109.599 + 0.305288 z - 0.00404 z  + ... + 3. 10   z
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Designed by A. Sergeev.