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 | /3n-cymephos/3n-cymephos-00-lpdoh2/3n-cymephos-00-lpdoh2-opt 3n-cymephos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3182.25981698; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-01-rxt/3n-cymephos-01-rxt-opt 3n-cymephos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2151.98676215; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-99-lig/3m-cyjohnphos-99-lig-opt 3m-cyjohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1272.50223117; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-02-ts-rxt-c1/3n-cymephos-02-ts-rxt-c1-orcasp 3n-cymephos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2149.57124456; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-85-c2dim/3m-cyjohnphos-85-c2dim-orcasp 3m-cyjohnphos-85-c2dim-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3717.08998670; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-00-lpdoh2/3n-cymephos-00-lpdoh2-orcasp 3n-cymephos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3178.58625463; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-01-rxt/3n-cymephos-01-rxt-orcasp 3n-cymephos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2149.60415462; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-99-lig/3m-cyjohnphos-99-lig-orcasp 3m-cyjohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1271.28951267; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-57-koh-ref/3m-cyjohnphos-57-koh-ref-opt 3m-cyjohnphos-57-koh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.25951553; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-55-tw-ref/3m-cyjohnphos-55-tw-ref-opt 3m-cyjohnphos-55-tw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1628.16087732; Eh |
Results 4201-4210 of 5215 (Search time: 0.005 seconds).