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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-01-rxt/3e-pcy3-01-rxt-orcasp 3e-pcy3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.65832532; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-25-ts-t5-t6/3b-potol3-25-ts-t5-t6-opt 3b-potol3-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2068.92369098; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee05-ec2/3e-pcy3-6omee05-ec2-opt 3e_pcy3_6omee05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.27549336; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-11-c4/3x-tbubrettphos-11-c4-opt 3x-tbubrettphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2364.13456953; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-24-t5/3f-pcy2tbu-24-t5-opt 3f-pcy2tbu-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.74032046; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-oboh2/base-reactants-oboh2-opt base-reactants-oboh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -251.418822574; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-12-ts-rxt-t1/3x-tbubrettphos-12-ts-rxt-t1-orcasp 3x-tbubrettphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.04211886; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-07-ts-c2-c3/3b-potol3-07-ts-c2-c3-orcasp 3b-potol3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.79816345; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-24-t5/3s-brettphos-24-t5-orcasp 3s-brettphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2767.71245764; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-15-t2/3n-cymephos-15-t2-orcasp 3n-cymephos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2149.61491257; Eh |
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