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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-53-ts-ref/3m-cyjohnphos-53-ts-ref-orcasp 3m-cyjohnphos-53-ts-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1856.90439627; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee12-etrxt/3h-ptbu3-6omee12-etrxt-orcasp 3h_ptbu3_6omee12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.17214554; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-21-t4/9d-mejohnphos-21-t4-orcasp 9d-mejohnphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1545.35757041; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-01-rxt/3c-pipr3-01-rxt-orcasp 3c-pipr3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1534.58320945; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-77-ts-t5ob-t6ob-4mps/3y-me4tbuxphos-77-ts-t5ob-t6ob-4mps-opt 3y-me4tbuxphos-77-ts-t5ob-t6ob-4mps-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2159.32176345; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee14-et1/3t-tbujohnphos-6omee14-et1-opt 3t_tbujohnphos_6omee14_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.68187230; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-15-int6c/unlig-pdoh2-15-int6c-opt unlig-pdoh2-15-int6c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.10683600; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-18-t3-boh3/3d-pcpt3-18-t3-boh3-opt 3d-pcpt3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.32276914; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn16-t2-h2o/3t-tbujohnphos-6cn16-t2-h2o-orcasp 3t_tbujohnphos_6cn16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2124.30932639; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome06-c2-h2o/3e-pcy3-6ome06-c2-h2o-orcasp 3e_pcy3_6ome06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.18501647; Eh |
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