Add to ORKGOptimum parameters are determined for the use of the maximum overlap approximation (MOA) to calculate heats of atomization of a varied set of eleven hydrocarbons. The agreement with experiment is generally good. The reasons for this success are discussed in terms of an analysis by energy partitioning of MIND0/3 calculations for the same hydrocarbons
The hybridization in norbornane, ethane, acetylene, cyclopropane, cyclobutane and cyclopentane has b...
Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical un...
textThis work focuses on an examination of the high-accuracy extrapoloated ab initio thermochemistry...
Optimum parameters are determined for the use of the maximum overlap approximation (MOA) to calculat...
The heats of formation in nonconjugated hydrocarbons and the strain energies of small ring compounds...
The heats of formation in nonconjugated hydrocarbons and the strain energies of small ring compounds...
A bondingness term is further developed to aid in heat of formation (ΔfHº) calculations for C, N, O ...
A bondingness term is further developed to aid in heat of formation (ΔfHº) calculations for C, N, O ...
An additivity scheme, based on Clar\u27s formulae, is proposed for calculating heats of atomization ...
The hybridization in norbornane, ethane, acetylene, cyclo- propane, cyclobutane and cyclopentane has...
Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical un...
Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical un...
Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical un...
Deficiencies in energetics obtained using the common semiempirical methods, AM1, PM3, and MNDO, may ...
The hybridization in norbornane, ethane, acetylene, cyclopropane, cyclobutane and cyclopentane has b...
The hybridization in norbornane, ethane, acetylene, cyclopropane, cyclobutane and cyclopentane has b...
Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical un...
textThis work focuses on an examination of the high-accuracy extrapoloated ab initio thermochemistry...
Optimum parameters are determined for the use of the maximum overlap approximation (MOA) to calculat...
The heats of formation in nonconjugated hydrocarbons and the strain energies of small ring compounds...
The heats of formation in nonconjugated hydrocarbons and the strain energies of small ring compounds...
A bondingness term is further developed to aid in heat of formation (ΔfHº) calculations for C, N, O ...
A bondingness term is further developed to aid in heat of formation (ΔfHº) calculations for C, N, O ...
An additivity scheme, based on Clar\u27s formulae, is proposed for calculating heats of atomization ...
The hybridization in norbornane, ethane, acetylene, cyclo- propane, cyclobutane and cyclopentane has...
Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical un...
Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical un...
Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical un...
Deficiencies in energetics obtained using the common semiempirical methods, AM1, PM3, and MNDO, may ...
The hybridization in norbornane, ethane, acetylene, cyclopropane, cyclobutane and cyclopentane has b...
The hybridization in norbornane, ethane, acetylene, cyclopropane, cyclobutane and cyclopentane has b...
Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical un...
textThis work focuses on an examination of the high-accuracy extrapoloated ab initio thermochemistry...