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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 TS4CsO_B | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1289.42818600; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato CatNi2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -2588.73128690; 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 | /RealCat TS1 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1713.55522412; 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 | /Pinacolato After_borylation | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -2142.07325910; Eh | |||
![]() | 21-Jun-2019 | /B2O4(C2H4)2 Int1-Niiso2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.36798111; Eh | |||
![]() | 21-Jun-2019 | /B2O4(C2H4)2 Int1-Ni | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.39415308; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato Int2_Ni_B2Cs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.76575662; 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 |
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