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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee18-ts-et2-et3/3e-pcy3-6omee18-ts-et2-et3-orcasp 3e_pcy3_6omee18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2307.99073396; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-07-ts-c2-c3/3q-ruphos-07-ts-c2-c3-orcasp 3q-ruphos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.89340090; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-48-c-ref/3h-ptbu3-48-c-ref-orcasp 3h-ptbu3-48-c-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1091.72854568; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn03-c1/3h-ptbu3-6cn03-c1-orcasp 3h_ptbu3_6cn03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.05100044; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-03-c1/3f-pcy2tbu-03-c1-orcasp 3f-pcy2tbu-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.44086452; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-99-lig/9d-mejohnphos-99-lig-orcasp 9d-mejohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -881.87208225; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-70-t4ob-2h2o/3w-tbuxphos-70-t4ob-2h2o-opt 3w-tbuxphos-70-t4ob-2h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2463.90511605; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-40-ts-t2-p1/3c-pipr3-40-ts-t2-p1-opt 3c-pipr3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2232.16891463; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-02-ts-rxt-c1/3b-potol3-02-ts-rxt-c1-opt 3b-potol3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.61360786; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-18-t3-boh3/3e-pcy3-18-t3-boh3-opt 3e-pcy3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.04225786; Eh |
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