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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-99-lig/3f-pcy2tbu-99-lig-orcasp 3f-pcy2tbu-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -967.32190680; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-23-ts-c5-c6/3f-pcy2tbu-23-ts-c5-c6-opt 3f-pcy2tbu-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.73590334; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-24-t5/3f-pcy2tbu-24-t5-opt 3f-pcy2tbu-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.74032046; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-21-t4/3f-pcy2tbu-21-t4-opt 3f-pcy2tbu-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1632.71068548; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-22-c5/3f-pcy2tbu-22-c5-opt 3f-pcy2tbu-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.77999450; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-23-ts-c5-c6/3f-pcy2tbu-23-ts-c5-c6-orcasp 3f-pcy2tbu-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.68923305; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-20-ts-t3-t4/3f-pcy2tbu-20-ts-t3-t4-orcasp 3f-pcy2tbu-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1630.77172150; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-22-c5/3f-pcy2tbu-22-c5-orcasp 3f-pcy2tbu-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.75559211; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-24-t5/3f-pcy2tbu-24-t5-orcasp 3f-pcy2tbu-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.71111825; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-21-t4/3f-pcy2tbu-21-t4-orcasp 3f-pcy2tbu-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1630.81266343; Eh |
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