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
Ar cc-pVDZArcc-pVDZ
                                 2              -15  24
-526.8 - 0.140277 z - 0.0119025 z  + ... - 1. 10    z
BH aug-cc-pVQZ 0.9r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                    2              -15  64
-25.1257 - 0.0782925 z - 0.0144555 z  + ... - 1. 10    z
BH aug-cc-pVQZ 1.0r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                    2              -15  63
-25.1314 - 0.0786337 z - 0.0148188 z  + ... - 1. 10    z
BH aug-cc-pVQZ 1.1r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                    2              -15  61
-25.1257 - 0.0791866 z - 0.0152677 z  + ... - 1. 10    z
BH aug-cc-pVQZ 1.2r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                    2              -15  58
-25.1141 - 0.0799039 z - 0.0157897 z  + ... - 1. 10    z
BH aug-cc-pVQZ 1.3r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                    2              -15  56
-25.0996 - 0.0807443 z - 0.0163715 z  + ... - 1. 10    z
BH aug-cc-pVQZ 1.4r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                   2              -15  60
-25.084 - 0.0816743 z - 0.0169991 z  + ... + 1. 10    z
BH aug-cc-pVQZ 1.5r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                    2              -15  60
-25.0682 - 0.0826687 z - 0.0176597 z  + ... + 1. 10    z
BH aug-cc-pVQZ 1.6r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                   2              -15  59
-25.0528 - 0.083711 z - 0.0183422 z  + ... + 2. 10    z
BH aug-cc-pVQZ 1.7r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                   2              -14  58
-25.0381 - 0.084794 z - 0.0190375 z  + ... + 1. 10    z
BH aug-cc-pVQZ 1.8r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                    2              -15  66
-25.0242 - 0.0859193 z - 0.0197384 z  + ... - 6. 10    z
BH aug-cc-pVQZ 1.9r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                  2              -15  82
-25.0112 - 0.0870953 z - 0.02044 z  + ... - 1. 10    z
BH aug-cc-pVQZ 2.0r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                  2              -15  97
-24.999 - 0.0883339 z - 0.021139 z  + ... - 1. 10    z
BH aug-cc-pVQZ 2.1r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                   2                -13  98
-24.9877 - 0.0896495 z - 0.021834 z  + ... + 1.37 10    z
BH aug-cc-pVQZ 2.2r_eX 1^Sigma+ State of BHAUG-CC-PVQZ
                                    2                  -11  98
-24.9771 - 0.0910568 z - 0.0225245 z  + ... + 1.0154 10    z
BH cc-pVDZ 1.5ReX 1^Sigma+ State of BHCC-PVDZ
                                    2               -14  48
-25.0641 - 0.0655756 z - 0.0205691 z  + ... + 5.3 10    z
BH cc-pVDZ 2ReX 1^Sigma+ State of BHCC-PVDZ
                                    2                   -9  48
-24.9932 - 0.0724784 z - 0.0247408 z  + ... + 1.46046 10   z
BH cc-pVDZ ReX 1^Sigma+ State of BHCC-PVDZ
                                   2                -13  48
-25.1253 - 0.0605319 z - 0.017749 z  + ... - 2.19 10    z
BH cc-pVQZ 1.5ReX 1^Sigma+ State of BHCC-PVQZ
                                    2                -13  48
-25.0681 - 0.0819385 z - 0.0179805 z  + ... - 3.32 10    z
BH cc-pVQZ 2ReX 1^Sigma+ State of BHCC-PVQZ
                                    2                   -9  48
-24.9987 - 0.0873025 z - 0.0215138 z  + ... + 1.37299 10   z
BH cc-pVQZ ReX 1^Sigma+ State of BHCC-PVQZ
                                    2                -13  48
-25.1313 - 0.0781454 z - 0.0151104 z  + ... - 8.88 10    z
BH cc-pVTZ 1.5ReX 1^Sigma+ State of BHCC-PVTZ
                                   2                -13  48
-25.067 - 0.0774889 z - 0.0193866 z  + ... - 3.12 10    z
BH cc-pVTZ 2ReX 1^Sigma+ State of BHCC-PVTZ
                                    2                   -9  48
-24.9972 - 0.0829649 z - 0.0228848 z  + ... + 1.77945 10   z
BH cc-pVTZ ReX 1^Sigma+ State of BHCC-PVTZ
                                   2                -13  48
-25.1299 - 0.073513 z - 0.0165521 z  + ... - 8.77 10    z
H- cc-pV5ZH- ionAUG-CC-PV5Z
                                     2               -14  52
-0.487889 - 0.029743 z - 0.00584592 z  + ... - 2.3 10    z
H- cc-pVQZH- ionAUG-CC-PVQZ
                                      2              -15  59
-0.487808 - 0.0292856 z - 0.00619001 z  + ... + 1. 10    z
HF aug-cc-pVDZ 1.5r_eX 1^Sigma+ State of HFAUG-CC-PVDZ
                                    2                  48
-99.9223 - 0.246751 z + 0.00453256 z  + ... + 2415.32 z
HF aug-cc-pVDZ 2.0r_eX 1^Sigma+ State of HFAUG-CC-PVDZ
                                   2                   6  48
-99.8082 - 0.26954 z + 0.00902122 z  + ... + 4.58721 10  z
HF aug-cc-pVDZ r_eX 1^Sigma+ State of HFAUG-CC-PVDZ
                                    2                   48
-100.033 - 0.22226 z - 0.000705301 z  + ... + 0.393824 z
HF cc-pVDZ 1.5ReX 1^Sigma+ State of HFCC-PVDZ
                                     2                   -6  48
-99.9079 - 0.220575 z - 0.000432036 z  + ... + 6.70155 10   z
HF cc-pVDZ 2ReX 1^Sigma+ State of HFCC-PVDZ
                                     2                      48
-99.7926 - 0.243612 z - 0.000801212 z  + ... + 0.000282748 z
HF cc-pVDZ ReX 1^Sigma+ State of HFCC-PVDZ
                                    2                 -12  48
-100.019 - 0.201619 z - 0.00290996 z  + ... + 7.752 10    z
na-pl aug-cc-pvdzNa+AUG-CC-PVDZ
                                       2              -15  19
-161.671 - 0.000940147 z + 0.00007675 z  + ... - 1. 10    z
Ne cc-pVDZNecc-pVDZ
                                   2              -15  28
-182.616 - 0.185523 z - 0.0023586 z  + ... + 1. 10    z
O2- aug-cc-pVDZX 1^Sigma+ State of O2-AUG-CC-PVDZ
                                   2                   9  58
-74.4357 - 0.301644 z + 0.0559056 z  + ... + 6.24655 10  z
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