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 | /3h-ruphos/3h-ruphos-14-ts-t1-t2 3h-ruphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.57925152; Eh | |||
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-03-c1 3e-cymephos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2149.57517568; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-11-c4 2g-pcy3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1707.97787463; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-12-ts-rxt-t1 3k-tbujohnphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1958.15691848; Eh | |||
 | 6-Aug-2024 | /2d-potol3/2d-potol3-08-c3-boh3 2d-potol3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2068.98794628; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-08-c3-boh3 3n-tbuxphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.61727627; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-01-rxt 2f-pcpt3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.00605050; Eh | |||
 | 7-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-19-t3 3r-adbrettphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.84770213; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-13-t1 3d-cyjohnphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.74707583; Eh | |||
 | 7-Aug-2024 | /3i-xphos/3i-xphos-03-c1 3i-xphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83322093; Eh |
Results 2101-2110 of 5215 (Search time: 0.003 seconds).