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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /base-reactants/base-reactants-pd3oac6/base-reactants-pd3oac6-opt base-reactants-pd3oac6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1752.41098526; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-24-t5/3t-tbujohnphos-24-t5-opt 3t-tbujohnphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.47525680; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-08-c3-boh3/3y-me4tbuxphos-08-c3-boh3-orcasp 3y-me4tbuxphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2541.57637506; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-10-ts-c3-c4/3o-davephos-10-ts-c3-c4-orcasp 3o-davephos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2068.25619759; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-08-c3-boh3/3z-adjohnphos-08-c3-boh3-orcasp 3z-adjohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.40239255; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-22-c5/3w-tbuxphos-22-c5-orcasp 3w-tbuxphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.90124183; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome02-ts-rxt-c1/3e-pcy3-6ome02-ts-rxt-c1-opt 3e_pcy3_6ome02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.01954077; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-01-rxt/9f-pcpr3-01-rxt-opt 9f-pcpr3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.50933816; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-13-t1/3g-ptbu2cy-13-t1-opt 3g-ptbu2cy-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.15465202; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne15-ts-et1-et2/3m-cyjohnphos-6cne15-ts-et1-et2-orcasp 3m_cyjohnphos_6cne15_ts_et1_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.27469722; Eh |
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