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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 Int2-Ni-B | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1269.54295142; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-B2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1269.55678018; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-B2Cs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.43109443; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-BCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.42221503; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-O | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.37938943; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int3_Ni_B_C | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1269.55460524; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int3_Ni_B_CCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.43315243; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int3_Ni_B_OCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.41307918; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int3Ni_B_CCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.45037701; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Prev | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.34203034; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Prod | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -657.867856224; Eh | ||||
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 |