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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts A_N_N_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -849.580826066; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts A_N_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -712.235266816; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts Int_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -712.251584165; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts A_N_N_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -773.130678528; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts Int_N_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -773.143736297; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts A_N_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -635.788346306; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts Int_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -635.802562118; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -559.355714112; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -152.872875832; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Minima Imine_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -482.912078597; Eh |
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