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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-08-c3-boh3/3f-pcy2tbu-08-c3-boh3-opt 3f-pcy2tbu-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.79187008; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-11-c4/3f-pcy2tbu-11-c4-opt 3f-pcy2tbu-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1632.69924116; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-09-c3/3f-pcy2tbu-09-c3-opt 3f-pcy2tbu-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1632.72676345; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-10-ts-c3-c4/3f-pcy2tbu-10-ts-c3-c4-orcasp 3f-pcy2tbu-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1630.76817326; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-07-ts-c2-c3/3f-pcy2tbu-07-ts-c2-c3-orcasp 3f-pcy2tbu-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.75711178; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-08-c3-boh3/3f-pcy2tbu-08-c3-boh3-orcasp 3f-pcy2tbu-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.76412764; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-09-c3/3f-pcy2tbu-09-c3-orcasp 3f-pcy2tbu-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1630.82027121; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-06-c2-h2o/3f-pcy2tbu-06-c2-h2o-opt 3f-pcy2tbu-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.78937566; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-04-ts-c1-c2/3f-pcy2tbu-04-ts-c1-c2-opt 3f-pcy2tbu-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.42684307; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-03-c1/3f-pcy2tbu-03-c1-opt 3f-pcy2tbu-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.43125787; Eh |
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