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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
| 18-Aug-2023 | 6_1water | Barroso, Jorge | Orca; 5.0.4; RELEASE | Single point | DLPNO-CCSD(T); RHF | autoaux | -573.55356263; Eh | |||
| 18-Aug-2023 | 5_1water | Barroso, Jorge | Orca; 5.0.4; RELEASE | Single point | DLPNO-CCSD(T); RHF | autoaux | -573.58467112; Eh | |||
| 12-Dec-2023 | Yb1-1002 | 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 | Yb1-873 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | YbTRAC-761 | 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 | YbTRAC-886 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - |
Results 1-10 of 29 (Search time: 0.001 seconds).
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- 24 U-DFT
- 5 DLPNO-CCSD(T)
- 5 RHF