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-pph3-10-ts-c3-c4 2c-pph3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1699.16816928; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-10-ts-c3-c4 2c-pph3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1697.28164792; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-11-c4 2c-pph3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1699.18862140; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-11-c4 2c-pph3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1697.30488120; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-12-ts-rxt-t1 2c-pph3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.91132147; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-12-ts-rxt-t1 2c-pph3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.96091593; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-13-t1 2c-pph3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.92309730; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-13-t1 2c-pph3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.97241849; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-14-ts-t1-t2 2c-pph3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.90677763; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-14-ts-t1-t2 2c-pph3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.95953521; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-15-t2 2c-pph3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.93648084; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-15-t2 2c-pph3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.99353917; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-16-t2-h2o 2c-pph3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.24435961; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-16-t2-h2o 2c-pph3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.25085865; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-17-ts-t2-t3 2c-pph3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.22238305; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-17-ts-t2-t3 2c-pph3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.22849200; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-18-t3-boh3 2c-pph3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.25048185; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-18-t3-boh3 2c-pph3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.25450188; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-19-t3 2c-pph3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1699.18407420; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-19-t3 2c-pph3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1697.32457217; Eh |