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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-20-ts-t3-t4/3m-cyjohnphos-20-ts-t3-t4-orcasp 3m-cyjohnphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1934.72646071; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-04-ts-c1-c2/9h-pme3-04-ts-c1-c2-orcasp 9h-pme3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.51211127; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-02-ts-rxt-c1/3p-sphos-02-ts-rxt-c1-orcasp 3p-sphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2338.84572037; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn11-c4/3e-pcy3-6cn11-c4-orcasp 3e_pcy3_6cn11_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.98134962; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-12-ts-rxt-t1/3aa-adbrettphos-12-ts-rxt-t1-opt 3aa-adbrettphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.56165472; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne18-ts-et2-et3/3e-pcy3-6cne18-ts-et2-et3-opt 3e_pcy3_6cne18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2288.28386258; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-16-t2-h2o/3i-pad3-16-t2-h2o-opt 3i-pad3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.69264468; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-05-c2/3a-pph3-05-c2-opt 3a-pph3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.97112722; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-33-ts-int6c-re/unlig-pdoh2-33-ts-int6c-re-orcasp unlig-pdoh2-33-ts-int6c-re-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.45894119; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-06-c2-h2o/3x-tbubrettphos-06-c2-h2o-orcasp 3x-tbubrettphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2613.35174444; Eh |
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