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
a1Araug-cc-pVDZmpn_Rfci
                                   2              -12  68
-526.801 - 0.154326 z - 0.0127019 z  + ... + 1. 10    z
a2BHcc-pVDZmpn_Rfci
                                    2              -9  28
-25.1252 - 0.0607236 z - 0.0178354 z  + ... + 1. 10   z
a8BHcc-pVTZmpn_Rfci
                                    2                   -9  28
-25.1299 - 0.0735249 z - 0.0165626 z  + ... + 4.96895 10   z
a16BHcc-pVQZmpn_Rfci
                                   2                   -9  28
-25.1313 - 0.0781492 z - 0.015114 z  + ... + 5.37506 10   z
a22BHaug-cc-pVDZmpn_Rfci
                                    2              -15  55
-25.1263 - 0.0625407 z - 0.0179684 z  + ... - 4. 10    z
a30BHaug-cc-pVTZmpn_Rfci
                                    2              -10  37
-25.1302 - 0.0744029 z - 0.0163331 z  + ... + 1. 10    z
a38BHaug-cc-pVQZmpn_Rfci
                                    2              -10  38
-25.1314 - 0.0786356 z - 0.0148205 z  + ... + 1. 10    z
a44BO+cc-pVDZmpn_Rfci
                                   2                  22
-99.0301 - 0.271839 z + 0.0238298 z  + ... + 1051.23 z
a45C2cc-pVDZmpn_Rfci
                                  2                  -6  154
-75.3865 - 0.31296 z + 0.0346582 z  + ... - 4.3666 10   z
a51CN+cc-pVDZmpn_Rfci
                                   2                   12
-91.6175 - 0.355498 z + 0.0591297 z  + ... + 0.697793 z
a62N2cc-pVDZmpn_Rfci
                                   2                   -7  18
-108.95 - 0.313176 z + 0.00723457 z  + ... + 5.22826 10   z
a69HFcc-pVDZmpn_Rfci
                                    2                  -10  38
-100.019 - 0.201768 z - 0.00288556 z  + ... + 2.1986 10    z
a75HFaug-cc-pVDZmpn_Rfci
                                    2                     20
-100.033 - 0.22271 z - 0.000612495 z  + ... + 0.00195039 z
a83HClcc-pVDZmpn_Rfci
                                   2                -11  28
-460.089 - 0.146388 z - 0.0155776 z  + ... + 3.44 10    z
a84HClaug-cc-pVDZmpn_Rfci
                                   2                   -8  24
-460.093 - 0.159202 z - 0.0162503 z  + ... + 4.37922 10   z
a85F-aug-cc-pVDZmpn_Rfci
                                   2                  20
-99.4283 - 0.237666 z + 0.0092736 z  + ... + 3.34834 z
a86Cl-cc-pVDZmpn_Rfci
                                   2              -14  22
-459.542 - 0.134405 z - 0.0118488 z  + ... - 7. 10    z
a87Cl-aug-cc-pVDZmpn_Rfci
                                  2                      166
-459.564 - 0.15912 z - 0.0123508 z  + ... + 0.000387221 z
a88Neaug-cc-pVDZmpn_Rfci
                                    2                   54
-128.496 - 0.206874 z - 0.00154744 z  + ... + 0.108251 z
a90OH-aug-cc-pVDZmpn_Rfci
                                    2                  26
-75.3959 - 0.241056 z + 0.00763242 z  + ... + 5.50787 z
a91SH-aug-cc-pVDZmpn_Rfci
                                   2                   -6  28
-398.134 - 0.159634 z - 0.0166273 z  + ... + 2.93428 10   z
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