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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2017 | /B3LYP-D3 Fluorobenzene | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -331.586125084; Eh | ||||
18-Apr-2017 | /B3LYP-D3 NaF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -262.236909795; Eh | ||||
18-Apr-2017 | /B3LYP-D3 Int1_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -962.130822835; Eh | ||||
18-Apr-2017 | /B3LYP-D3 Int1_1mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -962.128944389; Eh | ||||
18-Apr-2017 | /B3LYP-D3 BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -393.357427940; Eh | ||||
18-Apr-2017 | /wB97xD Cat | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1091.53055854; Eh | ||||
18-Apr-2017 | /wB97xD NaFBOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -862.448698432; Eh | ||||
18-Apr-2017 | /wB97xD adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1055.84111585; Eh | ||||
18-Apr-2017 | /B3LYP-D3 NaFBOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -862.720342085; Eh | ||||
18-Apr-2017 | /wB97xD BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -393.222873443; Eh |
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