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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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-pdoh2-03-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-pdoh2-05-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-pdoh2-00-murxt/unlig-pdoh2-00-murxt-opt unlig-pdoh2-00-murxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1680.38630677; 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 | /base-reactants/base-reactants-pdboh32/base-reactants-pdboh32-opt base-reactants-pdboh32-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -631.968865676; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-pdoac2/base-reactants-pdoac2-opt base-reactants-pdoac2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -584.088870144; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-pd/base-reactants-pd-opt base-reactants-pd-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -127.847512488; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-oh2dioxane/base-reactants-oh2dioxane-opt base-reactants-oh2dioxane-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -689.839118035; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-pd4oac8/base-reactants-pd4oac8-opt base-reactants-pd4oac8-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2336.51539636; Eh |
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