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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/PBEPBE/Adducts A_N_N_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -848.875188450; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts A_N_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -711.668160159; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts Int_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -635.277412013; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts Int_N_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -772.480991952; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts Int_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -711.677431731; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS1NW_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -849.570728090; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS2WW_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -712.208001020; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Minima Benzaldehyde_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -345.280040803; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Minima NButylamine_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -213.588447580; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS2NW_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -849.544602974; Eh |
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