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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3a-pph3/3a-pph3-01-rxt/3a-pph3-01-rxt-opt 3a-pph3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.92461123; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-60-ts-t2-t3ob/3x-tbubrettphos-60-ts-t2-t3ob-orcasp 3x-tbubrettphos-60-ts-t2-t3ob-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2689.54811863; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome10-ts-c3-c4/3e-pcy3-6ome10-ts-c3-c4-orcasp 3e_pcy3_6ome10_ts_c3_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.19045920; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-46-ub-ref/3e-pcy3-46-ub-ref-orcasp 3e-pcy3-46-ub-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2646.69657667; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-09-c3/3b-potol3-09-c3-orcasp 3b-potol3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1814.86478560; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-19-t3/3a-pph3-19-t3-orcasp 3a-pph3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1697.32457217; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-11-c4/3r-xphos-11-c4-orcasp 3r-xphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2287.33226083; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn04-ts-c1-c2/3t-tbujohnphos-6cn04-ts-c1-c2-opt 3t_tbujohnphos_6cn04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2050.22877480; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-23-ts-c5-c6/3z-adjohnphos-23-ts-c5-c6-opt 3z-adjohnphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.13980939; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-95-lpd0boh3/3h-ptbu3-95-lpd0boh3-opt 3h-ptbu3-95-lpd0boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1193.63710933; Eh |
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