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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-36-ts-rxt-yb 3n-tbuxphos-36-ts-rxt-yb-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.86340073; Eh | ||||
| 6-Aug-2024 | /2d-potol3/2d-potol3-05-c2 2d-potol3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.55080298; Eh | ||||
| 6-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-22-c5 3q-adjohnphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.39224480; Eh | ||||
| 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-09-c3 2f-pcpt3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.45631586; Eh | ||||
| 6-Aug-2024 | /2k-pad3/2k-pad3-03-c1 2k-pad3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.65841601; Eh | ||||
| 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-52-cs-ref 3k-tbujohnphos-52-cs-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1702.50460656; Eh | ||||
| 6-Aug-2024 | /9g-pet3/9g-pet3-45-p1-h2o 9g-pet3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.35160329; Eh | ||||
| 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-18-t3-boh3 3n-tbuxphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.90497431; Eh | ||||
| 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-22-c5 3k-tbujohnphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.32002591; Eh | ||||
| 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-17-ts-t2-t3 9f-pcpr3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.19359245; Eh |
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