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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9g-pet3/9g-pet3-00-lpdoh2 9g-pet3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1715.28232567; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-44-ts-t3-p1 9g-pet3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point; Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.29437793; -1819.29439168; Eh; Eh | |||
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-02-ts-rxt-c1 3l-tbumephos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1995.19038002; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-45-p1-h2o 9e-pcbu3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2282.17594811; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-20-ts-t3-t4 3c-phdavephos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2061.14708164; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-06-c2-h2o 9e-pcbu3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.78329394; Eh | |||
 | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-01-rxt 3m-tbudavephos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.57332682; Eh | |||
 | 7-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-12-ts-rxt-t1 3r-adbrettphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.56165472; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-02-ts-rxt-c1 9d-mejohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1722.76568158; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-57-koh-ref 2g-pcy3-57-koh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.23749900; Eh |
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