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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/Minima Water_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -76.3797445488; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Minima Hemiaminal_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -558.878567773; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Minima Imine_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -482.491386152; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts A_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -421.669540220; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -152.769777769; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts N_N_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -427.186219813; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts N_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -289.984534112; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts A_N_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -558.877023574; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts A_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -498.060978462; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts N_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -366.380695398; Eh |
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