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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9h-pme3/9h-pme3-99-lig/9h-pme3-99-lig-opt 9h-pme3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -460.570169365; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-04-ts-c1-c2/9a-cbujohnphos-04-ts-c1-c2-orcasp 9a-cbujohnphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.61569841; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-55-tw-ref/3h-ptbu3-55-tw-ref-orcasp 3h-ptbu3-55-tw-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1168.00337286; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-binaph/base-reactants-binaph-orcasp base-reactants-binaph-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -768.19603333; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-09-c3/3o-davephos-09-c3-orcasp 3o-davephos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2068.31598794; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-13-t1/3i-pad3-13-t1-orcasp 3i-pad3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.67313069; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-40-ts-t2-p1/9a-cbujohnphos-40-ts-t2-p1-opt 9a-cbujohnphos-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3071.26519577; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-45-p1-h2o/9g-pet3-45-p1-h2o-opt 9g-pet3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.09434586; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-37-yb/3j-iprjohnphos-37-yb-opt 3j-iprjohnphos-37-yb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.03402282; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-42-p1/9e-pcbu3-42-p1-opt 9e-pcbu3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2208.22006989; Eh |
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