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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3b-potol3/3b-potol3-99-lig/3b-potol3-99-lig-opt 3b-potol3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1152.40708881; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-25-ts-t5-t6/3b-potol3-25-ts-t5-t6-orcasp 3b-potol3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.73777225; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-23-ts-c5-c6/3b-potol3-23-ts-c5-c6-orcasp 3b-potol3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.73753259; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-00-lpdoh2/3c-pipr3-00-lpdoh2-orcasp 3c-pipr3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1948.54750997; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-24-t5/3b-potol3-24-t5-orcasp 3b-potol3-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.75684092; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-99-lig/3b-potol3-99-lig-orcasp 3b-potol3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1151.38173997; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-23-ts-c5-c6/3b-potol3-23-ts-c5-c6-opt 3b-potol3-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2068.93346002; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-20-ts-t3-t4/3b-potol3-20-ts-t3-t4-opt 3b-potol3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1816.86953900; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-22-c5/3b-potol3-22-c5-opt 3b-potol3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2068.97637341; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-21-t4/3b-potol3-21-t4-opt 3b-potol3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1816.90326526; Eh |
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