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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-08-c3-boh3 9a-cbujohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2029.94471821; Eh | ||||
| 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-84-lig 3m-tbudavephos-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1250.45018615; Eh | ||||
| 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-15-t2 9b-cptjohnphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.06905747; Eh | ||||
| 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-83-lpd0 2j-ptbu3-83-lpd0-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -940.43160493; Eh | ||||
| 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-45-p1-h2o 9d-mejohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2427.26340418; Eh | ||||
| 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-20-ts-t3-t4 3k-tbujohnphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1780.34478531; Eh | ||||
| 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-44-ts-t3-p1 9f-pcpr3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2047.07067954; Eh | ||||
| 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-10-ts-c3-c4 9d-mejohnphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1545.31763863; Eh | ||||
| 6-Aug-2024 | /2g-pcy3/2g-pcy3-43-t3-lig 2g-pcy3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2752.50348307; Eh | ||||
| 6-Aug-2024 | /3i-xphos/3i-xphos-01-rxt 3i-xphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.01538065; Eh |
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- 1231 Single point