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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_Cl_I/Insertion/Extra/TS_isom/SOLV_TS SOLV_TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.02239732; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Carbonate_2CO2 Carbonate_2CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3367.27346977; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Scans/Scan/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-31G* | -3177.86857681; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum Sum | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.93054392; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/IC_p IC_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.72790573; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Int3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.02910403; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.73330491; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/TS_p_ TS_p_ | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3178.71847352; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Me_I/RO/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2967.96626173; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/FAIL/Opt_fr Opt_fr | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.92698916; Eh |
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