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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 TS2_adduct_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2018.25410956; Eh | ||||
18-Apr-2017 | /B3LYP-D3 TS2_without_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1548.97918365; 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 TS1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1423.26717345; Eh | ||||
18-Apr-2017 | /B3LYP TS_form_adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -1056.14597092; Eh | ||||
18-Apr-2017 | /B3LYP-D3 TS2_with_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2317.23678922; 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 | ||||
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 TS3_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1616.78796356; Eh | ||||
18-Apr-2017 | /B3LYP-D3 Na | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -162.186364377; Eh |
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