Browsing by Subject Aryl
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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 BnepBenzene | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -525.147485317; Eh | ||||
18-Apr-2017 | /B3LYP-D3 BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -393.357427940; Eh | ||||
18-Apr-2017 | /B3LYP-D3 BnepOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -600.435315726; Eh | ||||
18-Apr-2017 | /B3LYP-D3 Cat | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1091.68701600; Eh | ||||
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 Int1_1mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -962.128944389; 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 Int2_1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1155.60878437; Eh | ||||
18-Apr-2017 | /B3LYP-D3 Int2_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1155.61447626; Eh | ||||
18-Apr-2017 | /B3LYP-D3 Na | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -162.186364377; 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 NaFBOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -862.720342085; Eh | ||||
18-Apr-2017 | /B3LYP-D3 NaOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -469.317938590; Eh | ||||
18-Apr-2017 | /B3LYP-D3 phosphine | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -461.172569291; Eh | ||||
18-Apr-2017 | /B3LYP-D3 TS-iso1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1423.31432891; Eh | ||||
18-Apr-2017 | /B3LYP-D3 TS-iso1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -962.126145505; Eh | ||||
18-Apr-2017 | /B3LYP-D3 TS-iso2_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1616.80718155; Eh | ||||
18-Apr-2017 | /B3LYP-D3 TS1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1423.26717345; Eh | ||||
18-Apr-2017 | /B3LYP-D3 TS1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -962.059741376; Eh | ||||
18-Apr-2017 | /B3LYP-D3 TS2_adduct_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2479.51671840; Eh |