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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_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -559.348676122; Eh | |||
![]() | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts N_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -290.220926148; Eh | |||
![]() | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts N_N_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -427.559402434; Eh | |||
![]() | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts Int_N_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -849.587871572; 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 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 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 | |||
![]() | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Minima Hemiaminal_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -559.354859742; Eh |
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