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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /Pinacolato TS3CsB-C | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.74892533; Eh | ||||
21-Jun-2019 | /Pinacolato TS4O_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.76110483; Eh | ||||
21-Jun-2019 | /Pinacolato PreProd_O_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.76110483; Eh | ||||
21-Jun-2019 | /Pinacolato TS2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2142.05039100; Eh | ||||
21-Jun-2019 | /Pinacolato TS4C_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.74562497; Eh | ||||
21-Jun-2019 | /Pinacolato TS1_benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1713.52611512; Eh | ||||
17-Jan-2019 | /L4 TS1d-e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1560.45242680; Eh | ||||
29-Sep-2017 | TSmajor_e_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3227.26777507; Eh | ||||
29-Sep-2017 | TSminor_e_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3227.26689477; Eh | ||||
17-Jan-2019 | /L4 TS_1c-f | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1560.45641570; Eh |
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