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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome11-c4/3e-pcy3-6ome11-c4-orcasp 3e_pcy3_6ome11_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.20834783; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-15-t2/3e-pcy3-15-t2-orcasp 3e-pcy3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.66373711; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-13-t1/3a-pph3-13-t1-orcasp 3a-pph3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.97241849; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-19-t3/3e-pcy3-19-t3-orcasp 3e-pcy3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1707.99445374; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome04-ts-c1-c2/3t-tbujohnphos-6ome04-ts-c1-c2-opt 3t_tbujohnphos_6ome04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.46912334; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn06-c2-h2o/3m-cyjohnphos-6cn06-c2-h2o-opt 3m_cyjohnphos_6cn06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2281.17541646; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-14-ts-t1-t2/3o-davephos-14-ts-t1-t2-opt 3o-davephos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.43749201; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-08-c3-boh3/3s-brettphos-08-c3-boh3-opt 3s-brettphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2770.82380192; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-15-t2/3g-ptbu2cy-15-t2-opt 3g-ptbu2cy-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.16283676; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-02-ts-rxt-c1/9d-mejohnphos-02-ts-rxt-c1-orcasp 9d-mejohnphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1720.97940280; Eh |
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