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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /B2O4(C2H4)2 TS3CsB-C | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1289.41671489; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS41 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1269.54048309; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS42 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1269.52584924; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS4CsB-O | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1289.42429991; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS4CsC-B | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1289.40034268; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS4CsO_B | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1289.42818600; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS4CsO_Bafter | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.45827704; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TSiso | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1269.50469352; Eh | ||||
27-Feb-2018 | B2pin2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -507.994161667; Eh | ||||
30-Aug-2019 | B2pin2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -508.161166289; Eh | ||||
21-Oct-2016 | b3 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
26-Mar-2018 | B3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -708.98372881; eV | ||||
4-Sep-2023 | B3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -869.595431384; Eh | ||||
7-Mar-2024 | B3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1331.64124851; Eh | ||||
18-Apr-2017 | /B3LYP 1Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1423.29631146; 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 2Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1616.78808928; Eh | ||||
18-Apr-2017 | /B3LYP 2Int-trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1616.78208924; Eh | ||||
18-Apr-2017 | /B3LYP adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1056.14943309; Eh | ||||
18-Apr-2017 | /B3LYP B2nep2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -586.810853945; Eh |