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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-05-c2/3f-pcy2tbu-05-c2-opt 3f-pcy2tbu-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.48367892; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-02-ts-rxt-c1/3f-pcy2tbu-02-ts-rxt-c1-orcasp 3f-pcy2tbu-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.44004025; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-04-ts-c1-c2/3f-pcy2tbu-04-ts-c1-c2-orcasp 3f-pcy2tbu-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.43679570; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-06-c2-h2o/3f-pcy2tbu-06-c2-h2o-orcasp 3f-pcy2tbu-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.76612100; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-03-c1/3f-pcy2tbu-03-c1-orcasp 3f-pcy2tbu-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.44086452; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-05-c2/3f-pcy2tbu-05-c2-orcasp 3f-pcy2tbu-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.50698818; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-02-ts-rxt-c1/3f-pcy2tbu-02-ts-rxt-c1-opt 3f-pcy2tbu-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.42248830; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-00-lpdoh2/3f-pcy2tbu-00-lpdoh2-opt 3f-pcy2tbu-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2495.17723699; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-01-rxt/3f-pcy2tbu-01-rxt-opt 3f-pcy2tbu-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.44616900; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-98-lpd0/3e-pcy3-98-lpd0-opt 3e-pcy3-98-lpd0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1173.42219383; Eh |
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