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 | /3o-davephos/3o-davephos-05-c2/3o-davephos-05-c2-opt 3o-davephos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.49592194; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-04-ts-c1-c2/3o-davephos-04-ts-c1-c2-orcasp 3o-davephos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.92898721; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-06-c2-h2o/3o-davephos-06-c2-h2o-orcasp 3o-davephos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2320.25463306; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-05-c2/3o-davephos-05-c2-orcasp 3o-davephos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.99839068; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-03-c1/3o-davephos-03-c1-orcasp 3o-davephos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.93128983; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-02-ts-rxt-c1/3o-davephos-02-ts-rxt-c1-opt 3o-davephos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.43094667; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-00-lpdoh2/3o-davephos-00-lpdoh2-opt 3o-davephos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3371.20310306; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-01-rxt/3o-davephos-01-rxt-opt 3o-davephos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.46061803; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-99-lig/3n-cymephos-99-lig-opt 3n-cymephos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1311.73956063; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-02-ts-rxt-c1/3o-davephos-02-ts-rxt-c1-orcasp 3o-davephos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.92516045; Eh |
Results 4141-4150 of 5215 (Search time: 0.007 seconds).