Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts I_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -558.886117820; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts I_N_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -696.090842746; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts I_N_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -848.887022197; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts Int_N_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -848.876635787; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts I_N_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -772.487131135; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts I_W_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -711.674918763; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts I_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -635.280131205; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS1N_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -772.461322317; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS2W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -635.232162501; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS1W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -635.260370906; Eh |
Results 1-10 of 294 (Search time: 0.001 seconds).
Discover
Calculation type