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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2016 | /Dimer/Al_H_I/Poly/Dec_TS/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3006.24812290; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Poly/IC_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3006.25938288; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Reactants/Dimer Dimer | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2186.56742925; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/RO/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2507.88706030; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/RO/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2496.33088971; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Reactants/CHO CHO | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -309.725460839; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -188.535124368; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Reactants/CO2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -188.537154122; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Reactants/CAT/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1093.26408702; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Extra/IC_p_isom IC_p_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.76516894; Eh |
Results 71-80 of 288 (Search time: 0.002 seconds).