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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Aug-2021 | Fe_31a_1_oxoHS_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1776.93193134; Eh | ||||
28-Aug-2021 | Ru_oct_desorbed_6_oxo_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1537.21794488; Eh | ||||
28-Aug-2021 | Ru_pbp_3_VAC_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1631.71614950; Eh | ||||
28-Aug-2021 | Ru_oct_desorbed_1_O_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1876.55543341; Eh | ||||
28-Aug-2021 | Ru_3a1_29_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1444.39448279; Eh | ||||
28-Aug-2021 | Fe_31a_1_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1777.59344272; Eh | ||||
28-Aug-2021 | Ru_pbp_6_VAC_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1462.04486455; Eh | ||||
28-Aug-2021 | Ru_oct_desorbed_3_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1707.52915506; Eh | ||||
28-Aug-2021 | Ru_oct_desorbed_2_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1861.19054960; Eh | ||||
28-Aug-2021 | Ru_oct_desorbed_1_O6 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1876.13008420; Eh |
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Subject
- 885 Water splitting
- 120 Heterogeneous catalysis
- 60 Amides
- 60 Hydrogenation
- 60 Iron
- 32 Biomass
- 32 Molybdenum
- 22 Ab initio calculations
- 22 Cobalt
- 22 Dehydrogenation
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