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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /base-reactants/base-reactants-oh2dioxane/base-reactants-oh2dioxane-orcasp base-reactants-oh2dioxane-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -689.28343900; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-04-ts-c1-c2/3r-xphos-04-ts-c1-c2-orcasp 3r-xphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2462.97902866; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome19-t3/3m-cyjohnphos-6ome19-t3-orcasp 3m_cyjohnphos_6ome19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.99679672; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-22-c5/3x-tbubrettphos-22-c5-orcasp 3x-tbubrettphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2613.33177443; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn13-t1/3e-pcy3-6cn13-t1-orcasp 3e_pcy3_6cn13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.65343822; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-14-ts-t1-t2/9b-cptjohnphos-14-ts-t1-t2-opt 9b-cptjohnphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.24691164; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-10-ts-c3-c4/3l-phdavephos-10-ts-c3-c4-opt 3l-phdavephos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2063.49039862; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-08-c3-boh3/3j-iprjohnphos-08-c3-boh3-opt 3j-iprjohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.07362598; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-23-ts-c5-c6/3d-pcpt3-23-ts-c5-c6-opt 3d-pcpt3-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.30091852; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-25-ts-t5-t6/3c-pipr3-25-ts-t5-t6-opt 3c-pipr3-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.48241238; Eh |
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