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 | /3m-tbudavephos/3m-tbudavephos-08-c3-boh3 3m-tbudavephos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.22864401; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-75-ts-hc1-hc2 2g-pcy3-75-ts-hc1-hc2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.58704005; Eh | |||
 | 7-Aug-2024 | /2g-pcy3/2g-pcy3-00-lpdoh2 2g-pcy3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2649.74485814; Eh | |||
 | 6-Aug-2024 | /2d-potol3/2d-potol3-01-rxt 2d-potol3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.63288879; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-34-ya 3d-cyjohnphos-34-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.74405876; 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 | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-14-ts-t1-t2 3p-me4tbuxphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.17534756; Eh |
Results 231-240 of 5215 (Search time: 0.005 seconds).