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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-23-ts-c5-c6/3d-pcpt3-23-ts-c5-c6-opt 3d-pcpt3-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.30091852; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-25-ts-t5-t6/3d-pcpt3-25-ts-t5-t6-opt 3d-pcpt3-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.29466486; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-22-c5/3d-pcpt3-22-c5-opt 3d-pcpt3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.34118997; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-24-t5/3d-pcpt3-24-t5-opt 3d-pcpt3-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.29930392; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-21-t4/3d-pcpt3-21-t4-opt 3d-pcpt3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.27080682; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-23-ts-c5-c6/3d-pcpt3-23-ts-c5-c6-orcasp 3d-pcpt3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.32659585; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-22-c5/3d-pcpt3-22-c5-orcasp 3d-pcpt3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.39418495; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-24-t5/3d-pcpt3-24-t5-orcasp 3d-pcpt3-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.34864889; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-21-t4/3d-pcpt3-21-t4-orcasp 3d-pcpt3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.44790981; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-17-ts-t2-t3/3d-pcpt3-17-ts-t2-t3-opt 3d-pcpt3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.29650136; Eh |
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