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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome15-t2/3m-cyjohnphos-6ome15-t2-opt 3m_cyjohnphos_6ome15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.07372962; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-02-ts-rxt-c1/3x-tbubrettphos-02-ts-rxt-c1-orcasp 3x-tbubrettphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.03189479; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-23-ts-c5-c6/3g-ptbu2cy-23-ts-c5-c6-orcasp 3g-ptbu2cy-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.49783639; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-99-lig/3y-me4tbuxphos-99-lig-orcasp 3y-me4tbuxphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1626.19366490; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-22-c5/3z-adjohnphos-22-c5-orcasp 3z-adjohnphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.39224480; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-20-ts-t3-t4/3g-ptbu2cy-20-ts-t3-t4-opt 3g-ptbu2cy-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1555.39386190; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-21-t4/3n-cymephos-21-t4-opt 3n-cymephos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1976.25166403; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-15-t2/3e-pcy3-15-t2-opt 3e-pcy3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.73006366; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn06-c2-h2o/3h-ptbu3-6cn06-c2-h2o-orcasp 3h_ptbu3_6cn06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.38199111; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn08-c3-boh3/3h-ptbu3-6cn08-c3-boh3-orcasp 3h_ptbu3_6cn08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.37608731; Eh |
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