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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2019 | /Solv_Opt/B97D3/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1690.67350078; Eh | ||||
30-Jan-2019 | /Solv_Opt/B97D3/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1690.66618534; Eh | ||||
30-Jan-2019 | /Solv_Opt/B97D3/CC CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -499.508153502; Eh | ||||
30-Jan-2019 | /Solv_Opt/B97D3/Int2_l Int2_l | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1690.67499021; Eh | ||||
30-Jan-2019 | /Solv_Opt/B97D3/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1690.66029422; Eh | ||||
30-Jan-2019 | /Solv_Opt/B97D3/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1690.66264055; Eh | ||||
30-Jan-2019 | /Solv_Opt/B97D3/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1490.53873075; Eh | ||||
30-Jan-2019 | /Solv_Opt/B97D3/FC FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1679.09433608; Eh | ||||
30-Jan-2019 | /Solv_Opt/B97D3/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1502.11996175; Eh | ||||
30-Jan-2019 | /Solv_Opt/B97D3/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -11.5872782953; Eh |
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