Browsing by Author Ser, Cher Tian
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2c-pph3/2c-pph3-00-lpdoh2 2c-pph3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2628.13954857; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-00-lpdoh2 2c-pph3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2625.34459019; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-01-rxt 2c-pph3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.92461123; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-01-rxt 2c-pph3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.97609851; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-02-ts-rxt-c1 2c-pph3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.90678838; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-02-ts-rxt-c1 2c-pph3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.94913938; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-03-c1 2c-pph3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.92178990; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-03-c1 2c-pph3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.95601599; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-04-ts-c1-c2 2c-pph3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.91593377; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-04-ts-c1-c2 2c-pph3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.95274536; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-05-c2 2c-pph3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.97112722; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-05-c2 2c-pph3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1873.02324330; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-06-c2-h2o 2c-pph3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.27603250; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-06-c2-h2o 2c-pph3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.28569834; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-07-ts-c2-c3 2c-pph3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.26992814; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-07-ts-c2-c3 2c-pph3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.27712553; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-08-c3-boh3 2c-pph3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.28028449; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-08-c3-boh3 2c-pph3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.28575069; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-09-c3 2c-pph3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1699.21177899; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-09-c3 2c-pph3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1697.33568007; Eh |