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-pdoh2-01-rxt unlig-pdoh2-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.04529526; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-01-rxt unlig-pdoh2-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.42157321; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-01-rxt/unlig-pdoh2-01-rxt-opt unlig-pdoh2-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.04529526; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-01-rxt/unlig-pdoh2-01-rxt-orcasp unlig-pdoh2-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.42157321; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-02-ts-rxt-int1 unlig-pdoh2-02-ts-rxt-int1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.02148822; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-02-ts-rxt-int1 unlig-pdoh2-02-ts-rxt-int1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.38893158; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-02-ts-rxt-int1/unlig-pdoh2-02-ts-rxt-int1-opt unlig-pdoh2-02-ts-rxt-int1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.02148822; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-02-ts-rxt-int1/unlig-pdoh2-02-ts-rxt-int1-orcasp unlig-pdoh2-02-ts-rxt-int1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.38893158; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-03-int1 unlig-pdoh2-03-int1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.05057609; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-03-int1 unlig-pdoh2-03-int1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.41431623; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-03-int1/unlig-pdoh2-03-int1-opt unlig-pdoh2-03-int1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.05057609; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-03-int1/unlig-pdoh2-03-int1-orcasp unlig-pdoh2-03-int1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.41431623; Eh | |||
 | 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 |