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 | /9a-cbujohnphos/9a-cbujohnphos-42-p1/9a-cbujohnphos-42-p1-opt 9a-cbujohnphos-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2819.26442620; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-62-t3ob-h2o/3y-me4tbuxphos-62-t3ob-h2o-orcasp 3y-me4tbuxphos-62-t3ob-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2541.56359337; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-17-ts-t2-t3/3v-tbudavephos-17-ts-t2-t3-orcasp 3v-tbudavephos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2165.81805615; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-20-ts-t3-t4/3x-tbubrettphos-20-ts-t3-t4-orcasp 3x-tbubrettphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2361.36967081; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-16-t2-h2o/3u-tbumephos-16-t2-h2o-orcasp 3u-tbumephos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.48130906; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-19-t3/3y-me4tbuxphos-19-t3-orcasp 3y-me4tbuxphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2289.64742850; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-20-ts-t3-t4/3s-brettphos-20-ts-t3-t4-opt 3s-brettphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2518.70540069; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-45-p1-h2o/3e-pcy3-45-p1-h2o-opt 3e-pcy3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2755.53707739; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-13-t1/3t-tbujohnphos-13-t1-opt 3t-tbujohnphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1958.17537763; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-99-lig/9a-cbujohnphos-99-lig-opt 9a-cbujohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1115.49586712; Eh |
Results 3441-3450 of 5927 (Search time: 0.002 seconds).