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 | /unlig-pdoh2/unlig-pdoh2-04-ts-int1-int2 unlig-pdoh2-04-ts-int1-int2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.03933527; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-04-ts-int1-int2 unlig-pdoh2-04-ts-int1-int2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.40433438; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-04-ts-int1-int2/unlig-pdoh2-04-ts-int1-int2-opt unlig-pdoh2-04-ts-int1-int2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.03933527; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-04-ts-int1-int2/unlig-pdoh2-04-ts-int1-int2-orcasp unlig-pdoh2-04-ts-int1-int2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.40433438; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-05-int2 unlig-pdoh2-05-int2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.07745528; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-05-int2 unlig-pdoh2-05-int2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.46481340; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-05-int2/unlig-pdoh2-05-int2-opt unlig-pdoh2-05-int2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.07745528; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-05-int2/unlig-pdoh2-05-int2-orcasp unlig-pdoh2-05-int2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.46481340; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-06-int2-h2o unlig-pdoh2-06-int2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.38543021; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-06-int2-h2o unlig-pdoh2-06-int2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.71443913; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-06-int2-h2o/unlig-pdoh2-06-int2-h2o-opt unlig-pdoh2-06-int2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.38543021; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-06-int2-h2o/unlig-pdoh2-06-int2-h2o-orcasp unlig-pdoh2-06-int2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.71443913; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-07-ts-int2-int3 unlig-pdoh2-07-ts-int2-int3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.35491968; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-07-ts-int2-int3 unlig-pdoh2-07-ts-int2-int3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.69321686; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-07-ts-int2-int3/unlig-pdoh2-07-ts-int2-int3-opt unlig-pdoh2-07-ts-int2-int3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.35491968; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-07-ts-int2-int3/unlig-pdoh2-07-ts-int2-int3-orcasp unlig-pdoh2-07-ts-int2-int3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.69321686; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-08-int3-boh3 unlig-pdoh2-08-int3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.39256246; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-08-int3-boh3 unlig-pdoh2-08-int3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.72391473; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-08-int3-boh3/unlig-pdoh2-08-int3-boh3-opt unlig-pdoh2-08-int3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.39256246; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-08-int3-boh3/unlig-pdoh2-08-int3-boh3-orcasp unlig-pdoh2-08-int3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.72391473; Eh |