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Even-tempered atomic orbitals. VI. Optimal orbital exponents and optimal contractions of Gaussian primitives for hydrogen, carbon, and oxygen in molecules
Bases of even-tempered Gaussian primitives are optimized with respect to all parameters in the molecules hydrogen, methane, acetylene, ethylene, ethane, methyl acetylene, water, carbon monoxide, carbo...
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Even-tempered atomic orbitals. VII. Theoretical equilibrium geometries and reaction energies for carbon suboxide and other molecules containing carbon, oxygen, and hydrogen

J. Chem. Phys. 60, 932 (1974); doi:10.1063/1.1681169

Issue Date: 1 February 1974

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Richard D. Bardo and Klaus Ruedenberg
Ames Laboratory—USAEC and Department of Chemistry, Iowa State University, Ames, Iowa 50010
The quality of molecule-optimized even-tempered Gaussian bases is ascertained from calculations of theoretical equilibrium conformations and of reaction energies for the molecules hydrogen, methane, acetylene, ethylene, ethane, methyl acetylene, water, carbon monoxide, carbon dioxide, and formaldehyde. The equilibrium geometry of C3O2 is determined and compared to known results. ©1974 American Institute of Physics
History: Received 17 September 1973
Permalink: http://link.aip.org/link/?JCPSA6/60/932/1
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0021-9606 (print)   1089-7690 (online)
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REFERENCES (14)
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