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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP As2 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -3411.1285292; 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 | TS5-6_1water | Barroso, Jorge | Orca; 5.0.4; RELEASE | Single point | DLPNO-CCSD(T); RHF | autoaux | -573.49238186; 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 | EVP_1water | Barroso, Jorge | Orca; 5.0.4; RELEASE | Single point | DLPNO-CCSD(T); RHF | autoaux | -573.59404388; Eh | |||
| 18-Aug-2023 | 5_1water | Barroso, Jorge | Orca; 5.0.4; RELEASE | Single point | DLPNO-CCSD(T); RHF | autoaux | -573.58467112; Eh |
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- 174 Metathesis
- 174 Olefin metathesis
- 89 Ruthenium
- 55 Carbene ligands
- 55 Ligand design
- 17 Chelates
- 17 Hafnium
- 17 Radiochemistry
- 17 Radiopharmaceuticals
- 17 Titanium
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