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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-18-t3-boh3/9e-pcbu3-18-t3-boh3-opt 9e-pcbu3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.53708747; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-18-t3-boh3/9e-pcbu3-18-t3-boh3-orcasp 9e-pcbu3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.74418192; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-19-t3 9e-pcbu3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.47059396; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-19-t3 9e-pcbu3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.81864033; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-19-t3/9e-pcbu3-19-t3-opt 9e-pcbu3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.47059396; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-19-t3/9e-pcbu3-19-t3-orcasp 9e-pcbu3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.81864033; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-20-ts-t3-t4 9e-pcbu3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.45284212; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-20-ts-t3-t4 9e-pcbu3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.78390152; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-20-ts-t3-t4/9e-pcbu3-20-ts-t3-t4-opt 9e-pcbu3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.45284212; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-20-ts-t3-t4/9e-pcbu3-20-ts-t3-t4-orcasp 9e-pcbu3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.78390152; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-21-t4 9e-pcbu3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.48478658; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-21-t4 9e-pcbu3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.81817035; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-21-t4/9e-pcbu3-21-t4-opt 9e-pcbu3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.48478658; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-21-t4/9e-pcbu3-21-t4-orcasp 9e-pcbu3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.81817035; Eh | |||
 | 7-Aug-2024 | /9e-pcbu3/9e-pcbu3-39-t2-lig 9e-pcbu3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2460.24742828; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-39-t2-lig 9e-pcbu3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2457.81775136; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-39-t2-lig/9e-pcbu3-39-t2-lig-opt 9e-pcbu3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2460.24742828; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-39-t2-lig/9e-pcbu3-39-t2-lig-orcasp 9e-pcbu3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2457.81775136; Eh | |||
 | 7-Aug-2024 | /9e-pcbu3/9e-pcbu3-40-ts-t2-p1 9e-pcbu3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2460.22363275; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-40-ts-t2-p1 9e-pcbu3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2457.79391350; Eh |