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-49-t-ref 3d-cyjohnphos-49-t-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1551.83967751; Eh | |||
![]() | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-26-t6 3p-me4tbuxphos-26-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2544.50786494; Eh | |||
![]() | 7-Aug-2024 | /3e-cymephos/3e-cymephos-16-t2-h2o 3e-cymephos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.29895739; Eh | |||
![]() | 7-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-22-c5 3o-tbubrettphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.21949108; Eh | |||
![]() | 7-Aug-2024 | /3g-sphos/3g-sphos-14-ts-t1-t2 3g-sphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2341.36915901; Eh | |||
![]() | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-43-t3-lig 9f-pcpr3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2049.07654657; Eh | |||
![]() | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-01-rxt 3c-phdavephos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2239.26227301; Eh | |||
![]() | 7-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-05-c2 3r-adbrettphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.61233618; Eh | |||
![]() | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-64-t3ob-1h2o 3p-me4tbuxphos-64-t3ob-1h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2159.36819475; Eh | |||
![]() | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-06-c2-h2o 3b-phjohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.89558820; Eh |
Results 21-30 of 2532 (Search time: 0.002 seconds).