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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2016 | /Bimetallic/Insertion_2CO2/polycho/ts_isom/6_31G/prova3 prova3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-31G* | -2187.11742392; Eh | ||||
17-Oct-2016 | /Bimetallic/Carbonyl/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3178.70363461; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Poly/Dec_TS Dec_TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3477.82188754; Eh | ||||
17-Oct-2016 | /Cyclic_Carbonate/TS_CC/CO2_CHO_Copolymerization/TS_CC/SOLV/Int1/CC/Initiation_Insertion/Cyclic_Carbonate/CC/IC/CO2_CHO_Copolymerization/Cyclic_Carbonate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1500.82494677; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Insertion/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3168.06158164; Eh | ||||
17-Oct-2016 | /Cyclic_Carbonate/TS_CC TS_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1689.36701892; Eh | ||||
17-Oct-2016 | /Initiation_Insertion/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1500.82494677; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Poly/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3477.79884247; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Insertion/TS3/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3168.06358902; Eh | ||||
17-Oct-2016 | /Bimetallic/O_Al/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3178.70491373; Eh |
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