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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-84-t3-boh3h2o/3y-me4tbuxphos-84-t3-boh3h2o-opt 3y-me4tbuxphos-84-t3-boh3h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2620.79824432; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne13-ts-etrxt-et1/3e-pcy3-6cne13-ts-etrxt-et1-opt 3e_pcy3_6cne13_ts_etrxt_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.98391005; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-06-c2-h2o/3s-brettphos-06-c2-h2o-opt 3s-brettphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2770.82960505; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne12-etrxt/3e-pcy3-6cne12-etrxt-opt 3e_pcy3_6cne12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2212.00065816; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome09-c3/3m-cyjohnphos-6ome09-c3-opt 3m_cyjohnphos_6ome09_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2051.34891035; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-15-t2/9f-pcpr3-15-t2-opt 9f-pcpr3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.52193319; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-04-ts-c1-c2/3x-tbubrettphos-04-ts-c1-c2-orcasp 3x-tbubrettphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.02525124; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-11-c4/3k-phjohnphos-11-c4-orcasp 3k-phjohnphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1927.62963614; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-99-lig/3n-cymephos-99-lig-orcasp 3n-cymephos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1310.46885223; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-87-ts-c2-naphboh2-hc1/3h-ptbu3-87-ts-c2-naphboh2-hc1-opt 3h-ptbu3-87-ts-c2-naphboh2-hc1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2214.77121489; Eh |
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