B2PLYP-D3BJ energies for water Orbital Occupancy N DFT SCF MP2 correction Total ==== Integer electron calculations ---- 5 0 -1.00E+00 -75.86161186 -0.050723348 -75.91233521 5 1 0.00E+00 -76.30852285 -0.071572813 -76.38009566 6 1 1.00E+00 -76.27988989 -0.074102429 -76.35399232 ==== Fractional electron calculations ---- 6 1.00E+00 1.00E+00 -76.30852285 -0.074371657 -76.38289451 6 9.00E-01 9.00E-01 -76.28522919 -0.07411458 -76.35934377 6 8.00E-01 8.00E-01 -76.28999821 -0.074127755 -76.36412597 6 7.00E-01 7.00E-01 -76.29419993 -0.074142153 -76.36834208 6 6.00E-01 6.00E-01 -76.29783861 -0.074158072 -76.37199668 6 5.00E-01 5.00E-01 -76.3009203 -0.074175934 -76.37509623 6 4.00E-01 4.00E-01 -76.30345362 -0.074196386 -76.37765001 6 3.00E-01 3.00E-01 -76.3054512 -0.074220547 -76.37967175 6 2.00E-01 2.00E-01 -76.30693241 -0.074250423 -76.38118283 6 1.00E-01 1.00E-01 -76.3079302 -0.074290675 -76.38222088 6 0.00E+00 0.00E+00 -76.30852285 -0.070511469 -76.37903432 5 1.00E+00 0.00E+00 -76.30852285 -0.071572814 -76.38009567 5 1.00E+00 0.00E+00 -76.30852281 -0.071572814 -76.38009563 5 1.00E+00 0.00E+00 -76.30852245 -0.071572814 -76.38009526 5 1.00E+00 0.00E+00 -76.30851884 -0.071572764 -76.3800916 5 1.00E+00 -1.00E-04 -76.30848273 -0.071572314 -76.38005505 5 9.99E-01 -1.00E-03 -76.30812162 -0.071567804 -76.37968943 5 9.90E-01 -1.00E-02 -76.30450751 -0.071522787 -76.37603029 5 9.00E-01 -1.00E-01 -76.26804872 -0.07107952 -76.33912824 5 8.00E-01 -2.00E-01 -76.22680286 -0.070601207 -76.29740407 5 7.00E-01 -3.00E-01 -76.18470403 -0.070136682 -76.25484071 5 6.00E-01 -4.00E-01 -76.14168488 -0.069684548 -76.21136942 5 5.00E-01 -5.00E-01 -76.09768916 -0.069243415 -76.16693258 5 4.00E-01 -6.00E-01 -76.05266961 -0.068811979 -76.12148158 5 3.00E-01 -7.00E-01 -76.00658601 -0.068389053 -76.07497506 5 2.00E-01 -8.00E-01 -75.95940343 -0.067973591 -76.02737702 5 1.00E-01 -9.00E-01 -75.91108976 -0.067564773 -75.97865453 5 5.00E-02 -9.50E-01 -75.88649857 -0.067362697 -75.95386127 5 2.50E-02 -9.75E-01 -75.87409245 -0.067262174 -75.94135462 5 1.00E-02 -9.90E-01 -75.86661306 -0.067201929 -75.93381499 5 1.00E-03 -9.99E-01 -75.86211252 -0.067165686 -75.92927821 5 1.00E-04 -1.00E+00 -75.86166194 -0.067162046 -75.92882398 5 1.00E-05 -1.00E+00 -75.86161687 -0.067161682 -75.92877855 5 1.00E-06 -1.00E+00 -75.86161237 -0.067161645 -75.92877401 5 1.00E-07 -1.00E+00 -75.86161191 -0.067161642 -75.92877356 5 0.00E+00 -1.00E+00 -75.86161186 -0.047027226 -75.90863909