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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /3j-brettphos/3j-brettphos-02-ts-rxt-c1 3j-brettphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2694.45317037; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-oh1dioxane base-reactants-oh1dioxane-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -382.727015644; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-17-ts-t2-t3 9h-pme3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.09297175; Eh | |||
 | 7-Aug-2024 | /3i-xphos/3i-xphos-04-ts-c1-c2 3i-xphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83102276; Eh | |||
 | 7-Aug-2024 | /2d-potol3/2d-potol3-22-c5 2d-potol3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2068.97637341; Eh | |||
 | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-06-c2-h2o 2i-ptbu2cy-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.57559252; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-43-t3-lig 3d-cyjohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3206.03290565; Eh | |||
 | 6-Aug-2024 | /3g-sphos/3g-sphos-11-c4 3g-sphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2163.19572731; Eh | |||
 | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-08-c3-boh3 9b-cptjohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2110.61531557; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-17-ts-t2-t3 9e-pcbu3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.51125604; Eh |
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