Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2016 | /Dimer/Al_Cl_Cl/Reactants/CO2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -188.537154122; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -188.535124368; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Ensemble Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2868.94731123; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2868.97720251; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Reactants/Dimer/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2359.11264319; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Reactants/CAT/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1179.51994782; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Reactants/Chloride Chloride | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -15.0283281733; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Reactants/Chloride/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -15.1389866070; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan_chelate Scan_chelate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2868.26851816; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/TS_chelate TS_chelate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2868.95320962; Eh |
Results 201-210 of 281 (Search time: 0.001 seconds).
Discover
Subject