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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn01-rxt/3h-ptbu3-6cn01-rxt-orcasp 3h_ptbu3_6cn01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.08589021; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-01-rxt/3h-ptbu3-01-rxt-orcasp 3h-ptbu3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.07843253; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-68-ts-t4ob-t4-4mps/3x-tbubrettphos-68-ts-t4ob-t4-4mps-opt 3x-tbubrettphos-68-ts-t4ob-t4-4mps-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.18672121; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-17-ts-t2-t3/9a-cbujohnphos-17-ts-t2-t3-opt 9a-cbujohnphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2032.03682788; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne01-ecrxt/3m-cyjohnphos-6cne01-ecrxt-opt 3m_cyjohnphos_6cne01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.01373048; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne16-et2/3m-cyjohnphos-6cne16-et2-opt 3m_cyjohnphos_6cne16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.01777897; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-12-ts-rxt-t1/3w-tbuxphos-12-ts-rxt-t1-opt 3w-tbuxphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.24658896; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-naphbpin/base-reactants-naphbpin-opt base-reactants-naphbpin-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -795.037088585; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-12-ts-rxt-t1/9h-pme3-12-ts-rxt-t1-orcasp 9h-pme3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.51594045; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-08-c3-boh3/9b-cptjohnphos-08-c3-boh3-orcasp 9b-cptjohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2108.34930487; Eh |
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