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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Nov-2018 | /vacuum/complexes pcl3mosh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2986.40150349; Eh | ||||
18-Jul-2018 | N2CHCO2Et | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -415.673385500; Eh | ||||
18-Jul-2018 | N2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -109.452344644; Eh | ||||
18-Jul-2018 | I4_TpAg=carbene | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4528.44874152; Eh | ||||
18-Jul-2018 | I5_TpAgcarbene(CH4) | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4568.94464288; Eh | ||||
18-Jul-2018 | I1_TpAgTHF | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4454.55532093; Eh | ||||
18-Jul-2018 | product | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -346.785857742; Eh | ||||
18-Jul-2018 | I6_TpAg(product) | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4569.04528996; Eh | ||||
18-Jul-2018 | TS1_N2estr | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g*; lanl2dz | -4637.90176003; Eh | ||||
18-Jul-2018 | TS2_P0methane | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4568.94290862; Eh |
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