Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-45-p1-h2o 3d-cyjohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3206.05447124; Eh | ||||
| 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-56-oh-ref 3k-tbujohnphos-56-oh-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1471.43390604; Eh | ||||
| 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-02-ts-rxt-c1 3b-phjohnphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.27651180; Eh | ||||
| 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-23-ts-c5-c6 2i-ptbu2cy-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.49783639; Eh | ||||
| 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-18-t3-boh3 3p-me4tbuxphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2541.56352411; Eh | ||||
| 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-06-c2-h2o 2h-pcy2tbu-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.76612100; Eh | ||||
| 6-Aug-2024 | /2k-pad3/2k-pad3-10-ts-c3-c4 2k-pad3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2170.97409159; Eh | ||||
| 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-05-c2 9a-cbujohnphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.68559724; Eh | ||||
| 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-76-hc2 2j-ptbu3-76-hc2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.48372710; Eh | ||||
| 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-13-t1 3d-cyjohnphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.41678429; Eh |
Results 1-10 of 1231 (Search time: 0.002 seconds).
Discover
Calculation type
- 1231 Single point