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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-42-p1/9a-cbujohnphos-42-p1-orcasp 9a-cbujohnphos-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2816.23428346; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee17-et2-h2o/3m-cyjohnphos-6omee17-et2-h2o-opt 3m_cyjohnphos_6omee17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2537.55866108; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome12-ts-rxt-t1/3e-pcy3-6ome12-ts-rxt-t1-opt 3e_pcy3_6ome12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.02707981; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-10-ts-c3-c4/3r-xphos-10-ts-c3-c4-opt 3r-xphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2290.08479626; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-01-rxt/3c-pipr3-01-rxt-opt 3c-pipr3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1536.19042303; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-29-ts-xa-t3/3w-tbuxphos-29-ts-xa-t3-orcasp 3w-tbuxphos-29-ts-xa-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2132.94912614; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-pd4oac8/base-reactants-pd4oac8-orcasp base-reactants-pd4oac8-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2333.41651487; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-75-t5ob/3w-tbuxphos-75-t5ob-orcasp 3w-tbuxphos-75-t5ob-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1923.96808797; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome03-c1/3h-ptbu3-6ome03-c1-orcasp 3h_ptbu3_6ome03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.27783884; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-42-p1/3e-pcy3-42-p1-orcasp 3e-pcy3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2676.26106603; Eh |
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