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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-Aug-2024 | /2g-pcy3/2g-pcy3-70-c2dim 2g-pcy3-70-c2dim-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3263.54636677; Eh | ||||
| 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-11-c4 3c-phdavephos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2061.16455571; Eh | ||||
| 6-Aug-2024 | /3j-brettphos/3j-brettphos-15-t2 3j-brettphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2691.46149679; Eh | ||||
| 6-Aug-2024 | /2g-pcy3/2g-pcy3-42-p1 2g-pcy3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2676.26106603; Eh | ||||
| 6-Aug-2024 | /base-catalysis/base-catalysis-02-ts-naphboh3-ts1 base-catalysis-02-ts-naphboh3-ts1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -712.26821734; Eh | ||||
| 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-16-t2-h2o 2j-ptbu3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.34166785; Eh | ||||
| 6-Aug-2024 | /2c-pph3/2c-pph3-43-t3-lig 2c-pph3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2731.16459236; Eh | ||||
| 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-21-t4 3p-me4tbuxphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2289.64084322; Eh | ||||
| 6-Aug-2024 | /2d-potol3/2d-potol3-22-c5 2d-potol3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.80337856; Eh | ||||
| 6-Aug-2024 | /2c-pph3/2c-pph3-21-t4 2c-pph3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1697.32382042; Eh |
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