Browsing by Author Ser, Cher Tian
Showing results 4981 to 5000 of 5754
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-05-c2/9e-pcbu3-05-c2-opt 9e-pcbu3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.25879885; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-05-c2/9e-pcbu3-05-c2-orcasp 9e-pcbu3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.52322411; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-06-c2-h2o 9e-pcbu3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.56523107; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-06-c2-h2o 9e-pcbu3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.78329394; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-06-c2-h2o/9e-pcbu3-06-c2-h2o-opt 9e-pcbu3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.56523107; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-06-c2-h2o/9e-pcbu3-06-c2-h2o-orcasp 9e-pcbu3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.78329394; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-07-ts-c2-c3 9e-pcbu3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.55964652; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-07-ts-c2-c3 9e-pcbu3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.77366788; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-07-ts-c2-c3/9e-pcbu3-07-ts-c2-c3-opt 9e-pcbu3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.55964652; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-07-ts-c2-c3/9e-pcbu3-07-ts-c2-c3-orcasp 9e-pcbu3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.77366788; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-08-c3-boh3 9e-pcbu3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.56966653; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-08-c3-boh3 9e-pcbu3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.77943964; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-08-c3-boh3/9e-pcbu3-08-c3-boh3-opt 9e-pcbu3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.56966653; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-08-c3-boh3/9e-pcbu3-08-c3-boh3-orcasp 9e-pcbu3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.77943964; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-09-c3 9e-pcbu3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.50275852; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-09-c3 9e-pcbu3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.83442162; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-09-c3/9e-pcbu3-09-c3-opt 9e-pcbu3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.50275852; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-09-c3/9e-pcbu3-09-c3-orcasp 9e-pcbu3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.83442162; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-10-ts-c3-c4 9e-pcbu3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.45916799; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-10-ts-c3-c4 9e-pcbu3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.78104181; Eh |