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 | /9f-pcpr3/9f-pcpr3-11-c4/9f-pcpr3-11-c4-orcasp 9f-pcpr3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1355.27491965; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-09-c3/9f-pcpr3-09-c3-orcasp 9f-pcpr3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1355.30464589; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-04-ts-c1-c2/9f-pcpr3-04-ts-c1-c2-opt 9f-pcpr3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.49824846; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-06-c2-h2o/9f-pcpr3-06-c2-h2o-opt 9f-pcpr3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.85798502; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-07-ts-c2-c3/9f-pcpr3-07-ts-c2-c3-opt 9f-pcpr3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.85250011; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-08-c3-boh3/9f-pcpr3-08-c3-boh3-opt 9f-pcpr3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.86026712; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-05-c2/9f-pcpr3-05-c2-opt 9f-pcpr3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.55221611; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-04-ts-c1-c2/9f-pcpr3-04-ts-c1-c2-orcasp 9f-pcpr3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.92317571; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-07-ts-c2-c3/9f-pcpr3-07-ts-c2-c3-orcasp 9f-pcpr3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.24308345; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-06-c2-h2o/9f-pcpr3-06-c2-h2o-orcasp 9f-pcpr3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.25186001; Eh |
Results 2911-2920 of 5215 (Search time: 0.004 seconds).