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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3p-sphos/3p-sphos-99-lig/3p-sphos-99-lig-opt 3p-sphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1501.13697656; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-02-ts-rxt-c1/3q-ruphos-02-ts-rxt-c1-orcasp 3q-ruphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.57079637; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-25-ts-t5-t6/3p-sphos-25-ts-t5-t6-orcasp 3p-sphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.10509014; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-00-lpdoh2/3q-ruphos-00-lpdoh2-orcasp 3q-ruphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3870.57971139; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-01-rxt/3q-ruphos-01-rxt-orcasp 3q-ruphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.60174275; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-99-lig/3p-sphos-99-lig-orcasp 3p-sphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1499.74414750; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-25-ts-t5-t6/3p-sphos-25-ts-t5-t6-opt 3p-sphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2417.67879411; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-23-ts-c5-c6/3p-sphos-23-ts-c5-c6-opt 3p-sphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2417.68333775; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-22-c5/3p-sphos-22-c5-opt 3p-sphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2417.71949117; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-24-t5/3p-sphos-24-t5-opt 3p-sphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2417.68293971; Eh |
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