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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
17-Oct-2022 | ZrH3-sec-decyl | Mason, Alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GENECP | -442.143039772; Eh | ||||
17-Oct-2022 | ZrH3-septyl | Mason, Alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GENECP | -324.172755971; Eh | ||||
17-Oct-2022 | ZrH3-propyl | Mason, Alex | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GENECP | -166.876155765; 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 | 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 |
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