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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-12-ts-rxt-t1/3n-cymephos-12-ts-rxt-t1-opt 3n-cymephos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2151.96503035; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-53-ts-ref/3m-cyjohnphos-53-ts-ref-opt 3m-cyjohnphos-53-ts-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1858.94510642; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome21-t4/3h-ptbu3-6ome21-t4-opt 3h_ptbu3_6ome21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.44602343; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-19-t3/9b-cptjohnphos-19-t3-opt 9b-cptjohnphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1858.52460241; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-15-t2/3b-potol3-15-t2-opt 3b-potol3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.64560461; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-oh1dioxane/base-reactants-oh1dioxane-orcasp base-reactants-oh1dioxane-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -382.46882864; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-18-t3-boh3/3r-xphos-18-t3-boh3-orcasp 3r-xphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.28706672; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-03-c1/3g-ptbu2cy-03-c1-orcasp 3g-ptbu2cy-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.24782519; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-04-ts-c1-c2/9c-etjohnphos-04-ts-c1-c2-opt 9c-etjohnphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.24487632; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-20-ts-t3-t4/3h-ptbu3-20-ts-t3-t4-opt 3h-ptbu3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.10079284; Eh |
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