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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-99-lig/3v-tbudavephos-99-lig-opt 3v-tbudavephos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1251.64497507; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-42-p1/3d-pcpt3-42-p1-opt 3d-pcpt3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2443.78685946; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-23-ts-c5-c6/3a-pph3-23-ts-c5-c6-orcasp 3a-pph3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.20577378; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-01-rxt/3t-tbujohnphos-01-rxt-orcasp 3t-tbujohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1956.04335911; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome13-t1/3h-ptbu3-6ome13-t1-orcasp 3h_ptbu3_6ome13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.29858227; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-19-t3/9d-mejohnphos-19-t3-orcasp 9d-mejohnphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1545.35354608; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne19-et3-bpinoh/3e-pcy3-6cne19-et3-bpinoh-opt 3e_pcy3_6cne19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2288.31710433; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-12-ts-rxt-t1/3v-tbudavephos-12-ts-rxt-t1-opt 3v-tbudavephos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.86129257; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne01-ecrxt/3t-tbujohnphos-6cne01-ecrxt-opt 3t_tbujohnphos_6cne01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.43459031; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-10-ts-c3-c4/9d-mejohnphos-10-ts-c3-c4-opt 9d-mejohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1547.03372687; Eh |
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