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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-pcbu3-14-ts-t1-t2/9e-pcbu3-14-ts-t1-t2-opt 9e-pcbu3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.19809355; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-01-rxt/unlig-pdoh2-01-rxt-opt unlig-pdoh2-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.04529526; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-59-t2-2h2o/3y-me4tbuxphos-59-t2-2h2o-orcasp 3y-me4tbuxphos-59-t2-2h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2617.83000176; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-08-c3-boh3/3p-sphos-08-c3-boh3-orcasp 3p-sphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.17403566; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-11-c4/9h-pme3-11-c4-orcasp 9h-pme3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1123.86679219; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-03-c1/3e-pcy3-03-c1-orcasp 3e-pcy3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.63589189; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-12-ts-rxt-t1/3t-tbujohnphos-12-ts-rxt-t1-opt 3t-tbujohnphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1958.15691848; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-07-ts-c2-c3/9g-pet3-07-ts-c2-c3-opt 9g-pet3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.84018791; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-21-t4/3d-pcpt3-21-t4-opt 3d-pcpt3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.27080682; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-20-ts-t3-t4/3l-phdavephos-20-ts-t3-t4-orcasp 3l-phdavephos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2061.14708164; Eh |
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