Browsing by Author Barroso, Jorge
Showing results 21 to 40 of 49
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jul-2023 | trans-poxa | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RPBE1PBE | DEF2TZVP | -1582.5545769; Eh | |||
| 3-Feb-2024 | TS1-2 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -2641.06961805; Eh | |||
| 3-Feb-2024 | TS2-3 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -2641.07073613; Eh | |||
| 18-Aug-2023 | TS5-6_1water | Barroso, Jorge | Orca; 5.0.4; RELEASE | Single point | DLPNO-CCSD(T); RHF | autoaux | -573.49238186; Eh | |||
| 18-Aug-2023 | TS6-EVP_1water | Barroso, Jorge | Orca; 5.0.4; RELEASE | Single point | DLPNO-CCSD(T); RHF | autoaux | -573.50206380; Eh | |||
| 12-Dec-2023 | Yb-1085 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-1002 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-1030 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-1098 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-873 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-879 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-monomer | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | - | |||
| 12-Dec-2023 | Yb4-1002 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb4-1081 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb4-791 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb4-922 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb4-monomer | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | YbTRAC-1031 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | YbTRAC-1036 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | YbTRAC-1047 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - |