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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-19-t3 3d-cyjohnphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1937.00690427; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-14-ts-t1-t2 9f-pcpr3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.92471327; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-17-ts-t2-t3 9e-pcbu3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.72118312; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-01-rxt unlig-pdoh2-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.42157321; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-53-ts-ref 3d-cyjohnphos-53-ts-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1858.94510642; Eh | |||
 | 7-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-21-t4 3m-tbudavephos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1916.14970671; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-03-c1 3b-phjohnphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.54038433; Eh | |||
 | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-84-lig 3m-tbudavephos-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1251.64497507; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-39-t2-lig 3a-iprjohnphos-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2916.27886737; Eh | |||
 | 6-Aug-2024 | /2k-pad3/2k-pad3-02-ts-rxt-c1 2k-pad3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.65780404; Eh |
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