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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee16-et2/3h-ptbu3-6omee16-et2-orcasp 3h_ptbu3_6omee16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.17330126; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-21-t4/3u-tbumephos-21-t4-orcasp 3u-tbumephos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.56363233; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn08-c3-boh3/3t-tbujohnphos-6cn08-c3-boh3-opt 3t_tbujohnphos_6cn08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2126.59966850; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome08-c3-boh3/3e-pcy3-6ome08-c3-boh3-opt 3e_pcy3_6ome08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.39341429; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-04-ts-c1-c2/9h-pme3-04-ts-c1-c2-opt 9h-pme3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.78839808; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-48-c-ref/3t-tbujohnphos-48-c-ref-opt 3t-tbujohnphos-48-c-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1397.28707222; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-06-c2-h2o/3w-tbuxphos-06-c2-h2o-opt 3w-tbuxphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.61116597; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-22-c5/3x-tbubrettphos-22-c5-opt 3x-tbubrettphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.21949108; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome05-c2/3h-ptbu3-6ome05-c2-opt 3h_ptbu3_6ome05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.21707682; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-28-xa/3x-tbubrettphos-28-xa-opt 3x-tbubrettphos-28-xa-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2287.85197234; Eh |
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