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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Feb-2016 | TS1b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -1808.12953430; Eh | ||||
29-Feb-2016 | TS2a2-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -1998.45695131; Eh | ||||
29-Feb-2016 | TS4b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -2652.71469286; Eh | ||||
29-Feb-2016 | Scan4b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-31G* | -2651.97964347; Eh | ||||
29-Feb-2016 | TS4a-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -2652.73477951; Eh | ||||
29-Feb-2016 | TS4a-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -2652.72410681; Eh | ||||
29-Jan-2016 | b-P-4+_Frequency_Calculation | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPBEPBE | 6-311G(d,p); LANL2DZ | -880.739811516; Eh | ||||
29-Jan-2016 | TS3(Freq) | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPBEPBE | 6-311G(d,p); LANL2DZ | -5146.12281564; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS2/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -2696.42954388; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS3/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-311G** | -2696.42361005; Eh |
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