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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-73-ts-t4ob-t5ob/3x-tbubrettphos-73-ts-t4ob-t5ob-orcasp 3x-tbubrettphos-73-ts-t4ob-t5ob-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.07030128; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-36-ts-rxt-yb/3m-cyjohnphos-36-ts-rxt-yb-orcasp 3m-cyjohnphos-36-ts-rxt-yb-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2186.66645109; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-10-ts-c3-c4/9c-etjohnphos-10-ts-c3-c4-orcasp 9c-etjohnphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1623.66778861; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome05-c2/3t-tbujohnphos-6ome05-c2-orcasp 3t_tbujohnphos_6ome05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2070.30460037; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne03-ec1/3h-ptbu3-6cne03-ec1-orcasp 3h_ptbu3_6cne03_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.92277207; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-10-ts-c3-c4/3k-phjohnphos-10-ts-c3-c4-opt 3k-phjohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1929.78812591; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-20-ts-t3-t4/3m-cyjohnphos-20-ts-t3-t4-opt 3m-cyjohnphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1936.97966375; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-naphbpinoh/base-reactants-naphbpinoh-opt base-reactants-naphbpinoh-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -870.790849685; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn15-t2/3e-pcy3-6cn15-t2-opt 3e_pcy3_6cn15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.80959823; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-93-hc3/3e-pcy3-93-hc3-opt 3e-pcy3-93-hc3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.60221320; Eh |
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