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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-09-c3/9e-pcbu3-09-c3-opt 9e-pcbu3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.50275852; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-10-ts-c3-c4/9e-pcbu3-10-ts-c3-c4-orcasp 9e-pcbu3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.78104181; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-07-ts-c2-c3/9e-pcbu3-07-ts-c2-c3-orcasp 9e-pcbu3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.77366788; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-08-c3-boh3/9e-pcbu3-08-c3-boh3-orcasp 9e-pcbu3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.77943964; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-09-c3/9e-pcbu3-09-c3-orcasp 9e-pcbu3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.83442162; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-04-ts-c1-c2/9e-pcbu3-04-ts-c1-c2-opt 9e-pcbu3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.20596671; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-06-c2-h2o/9e-pcbu3-06-c2-h2o-opt 9e-pcbu3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.56523107; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-03-c1/9e-pcbu3-03-c1-opt 9e-pcbu3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.21362128; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-05-c2/9e-pcbu3-05-c2-opt 9e-pcbu3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.25879885; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-02-ts-rxt-c1/9e-pcbu3-02-ts-rxt-c1-orcasp 9e-pcbu3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.44918796; Eh |
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