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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-31-xb/3x-tbubrettphos-31-xb-orcasp 3x-tbubrettphos-31-xb-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2285.15455646; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6omenaphbpin/base-reactants-6omenaphbpin-opt base_reactants_6omenaphbpin | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -909.354299962; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-16-t2-h2o/9e-pcbu3-16-t2-h2o-opt 9e-pcbu3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.53561455; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn21-t4/3t-tbujohnphos-6cn21-t4-opt 3t_tbujohnphos_6cn21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.51903520; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-01-rxt/9d-mejohnphos-01-rxt-opt 9d-mejohnphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1722.79309187; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-k3po4/base-reactants-k3po4-opt base-reactants-k3po4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2440.63490483; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-02-ts-rxt-c1/3j-iprjohnphos-02-ts-rxt-c1-orcasp 3j-iprjohnphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1877.67692186; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-18-t3-boh3/3l-phdavephos-18-t3-boh3-orcasp 3l-phdavephos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.12396369; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-43-t3-lig/9c-etjohnphos-43-t3-lig-orcasp 9c-etjohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2583.91760093; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-13-t1/3g-ptbu2cy-13-t1-orcasp 3g-ptbu2cy-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.26795719; Eh |
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