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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-20-ts-t3-t4/3w-tbuxphos-20-ts-t3-t4-orcasp 3w-tbuxphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2132.93354528; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-21-t4/3w-tbuxphos-21-t4-orcasp 3w-tbuxphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2132.97239294; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-22-c5/3w-tbuxphos-22-c5-orcasp 3w-tbuxphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.90124183; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-19-t3/3w-tbuxphos-19-t3-orcasp 3w-tbuxphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2132.97333919; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-17-ts-t2-t3/3w-tbuxphos-17-ts-t2-t3-opt 3w-tbuxphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.56973378; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-16-t2-h2o/3w-tbuxphos-16-t2-h2o-opt 3w-tbuxphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.59091769; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-18-t3-boh3/3w-tbuxphos-18-t3-boh3-opt 3w-tbuxphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.60349032; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-15-t2/3w-tbuxphos-15-t2-opt 3w-tbuxphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.29175540; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-19-t3/3w-tbuxphos-19-t3-opt 3w-tbuxphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.54555207; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-17-ts-t2-t3/3w-tbuxphos-17-ts-t2-t3-orcasp 3w-tbuxphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.87231456; Eh |
Results 3611-3620 of 5215 (Search time: 0.006 seconds).