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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-05-c2 2f-pcpt3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.14305006; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-12-ts-rxt-t1 2j-ptbu3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.84869308; Eh | |||
 | 7-Aug-2024 | /2g-pcy3/2g-pcy3-51-tl-ref 2g-pcy3-51-tl-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2370.37673870; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-10-ts-c3-c4 2e-pipr3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1360.43161970; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-20-ts-t3-t4 2e-pipr3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1360.42578252; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-13-t1 2c-pph3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.92309730; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-23-ts-c5-c6 3c-phdavephos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.05749335; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-06-c2-h2o 2j-ptbu3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.37502980; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-naphboh2 base-reactants-naphboh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -560.31011905; Eh | |||
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-19-t3 3p-me4tbuxphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2289.64742850; Eh |
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