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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/TS TS2_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -558.816314139; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS1_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -558.837663513; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS1NW_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -848.868970664; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS2WW_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -711.648793630; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS2NW_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -848.850284638; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS2N_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -772.444449078; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS1WW_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -711.663536498; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts A_N_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -635.268255757; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts N_N_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -503.582602636; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts A_N_N_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -772.475607265; Eh |
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