Browsing by Author Mateo, Anna
Showing results 21 to 40 of 169
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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 Product | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -484.626076741; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 pseudoprod | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -174.395483779; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 React | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -383.786142203; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 tetraB | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -637.995651822; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 tetraB2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -657.867856224; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 tetraBCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -657.862031635; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS1 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1015.33408349; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1827.39268439; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS3B-C | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LanL2DZ; 6-311G** | -1289.39148544; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS3C-OCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1289.40171757; Eh | ||||
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 | ||||
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 |