Browsing by Subject QM/MM
Showing results 41 to 42 of 42
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Nov-2018 | /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_PM6_SR-1reactant | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | - | -0.450562973811; Eh | |||
 | 19-Nov-2018 | /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_PM6_transition-state | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization TS | RPM6 | - | -0.371224696593; Eh |