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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-08-c3-boh3 9d-mejohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1797.31621106; Eh | ||||
| 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-01-rxt 3a-iprjohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1877.71088353; Eh | ||||
| 6-Aug-2024 | /2e-pipr3/2e-pipr3-09-c3 2e-pipr3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1358.93611457; Eh | ||||
| 6-Aug-2024 | /2k-pad3/2k-pad3-19-t3 2k-pad3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2171.02170765; Eh | ||||
| 6-Aug-2024 | /3j-brettphos/3j-brettphos-25-ts-t5-t6 3j-brettphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2767.68362240; Eh | ||||
| 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-23-ts-c5-c6 3n-tbuxphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.84553528; Eh | ||||
| 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-18-t3-boh3 9a-cbujohnphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2029.92213940; Eh | ||||
| 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-24-t5 3c-phdavephos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.10911112; Eh | ||||
| 6-Aug-2024 | /2g-pcy3/2g-pcy3-81-hc4 2g-pcy3-81-hc4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1940.15772706; Eh | ||||
| 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-12-ts-rxt-t1 3n-tbuxphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.60155333; Eh |
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- 1231 Single point