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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 Int2_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1155.57808871; Eh | ||||
18-Apr-2017 | /B3LYP TS-iso1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1423.27042092; Eh | ||||
18-Apr-2017 | /B3LYP BnepOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -600.416972998; Eh | ||||
18-Apr-2017 | /B3LYP 2Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1616.78808928; Eh | ||||
18-Apr-2017 | /B3LYP 1Int-trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1423.30696336; Eh | ||||
18-Apr-2017 | /B3LYP BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -393.348893232; Eh | ||||
18-Apr-2017 | /B3LYP NaOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -469.310243661; Eh | ||||
18-Apr-2017 | /B3LYP NaF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -262.236780720; Eh | ||||
18-Apr-2017 | /B3LYP Na | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -162.186364377; Eh | ||||
18-Apr-2017 | /B3LYP-D3 1Int-trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1423.35378512; Eh |
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