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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-15-t2/3h-ptbu3-15-t2-orcasp 3h-ptbu3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.08487067; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-99-lig/9g-pet3-99-lig-orcasp 9g-pet3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -577.91290244; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-68-ts-t4ob-t4-4mps/3w-tbuxphos-68-ts-t4ob-t4-4mps-opt 3w-tbuxphos-68-ts-t4ob-t4-4mps-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.56130679; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-45-p1-h2o/9a-cbujohnphos-45-p1-h2o-opt 9a-cbujohnphos-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2895.57453676; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome06-c2-h2o/3h-ptbu3-6ome06-c2-h2o-opt 3h_ptbu3_6ome06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.52284848; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-12-ts-rxt-t1/3a-pph3-12-ts-rxt-t1-opt 3a-pph3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.91132147; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-18-t3-boh3/3g-ptbu2cy-18-t3-boh3-opt 3g-ptbu2cy-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.47691465; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-65-t4ob/3y-me4tbuxphos-65-t4ob-orcasp 3y-me4tbuxphos-65-t4ob-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2465.31496662; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome19-t3/3t-tbujohnphos-6ome19-t3-orcasp 3t_tbujohnphos_6ome19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1894.61122832; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-24-t5/3o-davephos-24-t5-orcasp 3o-davephos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2320.20386617; Eh |
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