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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Oct-2022 | Propyl_hydrogenolysis_transition-state | Mason, Alex | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GENECP | -168.041314090; Eh | |||
 | 17-Oct-2022 | Propylene | Mason, Alex | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -117.944049892; Eh | |||
 | 17-Oct-2022 | Propane | Mason, Alex | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -119.180682300; Eh | |||
 | 17-Oct-2022 | H2_elimination_transition-state | Mason, Alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GENECP | -443.302807578; Eh | |||
 | 17-Oct-2022 | beta-alkyl_transfer_step | Mason, Alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GENECP | -442.097979525; Eh | |||
 | 17-Oct-2022 | Heptane | Mason, Alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -276.477581548; Eh | |||
 | 17-Oct-2022 | Decane | Mason, Alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -394.450202963; Eh | |||
 | 17-Oct-2022 | H2 | Mason, Alex | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -1.17957102462; Eh | |||
 | 17-Oct-2022 | ZrH4 | Mason, Alex | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GENECP | -48.8824082438; Eh | |||
 | 17-Oct-2022 | Septyl_hydrogenolysis_transition-state | Mason, Alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GENECP | -325.332206808; Eh |
Results 1-10 of 13 (Search time: 0.001 seconds).