Title: | 10-polymer |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26991 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Fondevila, Adiran J. De Aguirre |
Formula: | C280H178N52O40Ru10 |
Calculation type: | Single point Minimum |
Method(s): | ONIOM B97D --mm - Grimme-D2 |
Charge / Multiplicity: | 0 1 0 1 0 1 0 2 0 2 0 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1363.40734474 | Eh |
low model | 0.218525508777 | Eh |
med model | 0.285170393570 | Eh |
low mid | 0.300605468743 | Eh |
high model | -1363.407344743304 | Eh |
med mid | 0.250668121077 | Eh |
low real | 3.235977681488 | Eh |
Oniom : Extrapolated energy | -1360.506474803052 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0250 | 9.0702 | 4.4692 | 10.1115 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-126.2768 | -265.7862 | -381.9236 | 558.9524 | 278.5873 | -204.1356 |