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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-27-ts-t2-xa 3n-tbuxphos-27-ts-t2-xa-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.61930554; Eh | ||||
| 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-51-tl-ref 3k-tbujohnphos-51-tl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2512.60400278; Eh | ||||
| 6-Aug-2024 | /base-reactants/base-reactants-pd3oac6 base-reactants-pd3oac6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1750.09027317; Eh | ||||
| 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-03-c1 3o-tbubrettphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.03275033; Eh | ||||
| 6-Aug-2024 | /3g-sphos/3g-sphos-08-c3-boh3 3g-sphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.17403566; Eh | ||||
| 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-24-t5 2h-pcy2tbu-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.71111825; Eh | ||||
| 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-67-t3ob-2h2o 3n-tbuxphos-67-t3ob-2h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.49199393; Eh | ||||
| 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-17-ts-t2-t3 3k-tbujohnphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.29185413; Eh | ||||
| 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-25-ts-t5-t6 2h-pcy2tbu-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.69796009; Eh | ||||
| 6-Aug-2024 | /2g-pcy3/2g-pcy3-02-ts-rxt-c1 2g-pcy3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.62739280; Eh |
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- 1231 Orca