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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3b-potol3/3b-potol3-99-lig/3b-potol3-99-lig-opt 3b-potol3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1152.40708881; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-13-t1/3r-xphos-13-t1-opt 3r-xphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.85555757; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-10-ts-c3-c4/9f-pcpr3-10-ts-c3-c4-orcasp 9f-pcpr3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1355.25213368; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-08-c3-boh3/3t-tbujohnphos-08-c3-boh3-orcasp 3t-tbujohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.33089385; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee15-ts-et1-et2/3e-pcy3-6omee15-ts-et1-et2-opt 3e_pcy3_6omee15_ts_et1_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.21438855; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-25-ts-t5-t6/3k-phjohnphos-25-ts-t5-t6-opt 3k-phjohnphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.83723845; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-06-c2-h2o/3z-adjohnphos-06-c2-h2o-opt 3z-adjohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.19702449; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-09-c3/9b-cptjohnphos-09-c3-opt 9b-cptjohnphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1858.54962354; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-96-hc4/3e-pcy3-96-hc4-opt 3e-pcy3-96-hc4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1942.54099442; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-04-ts-c1-c2/3w-tbuxphos-04-ts-c1-c2-orcasp 3w-tbuxphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.58939371; Eh |
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