data_utilities.h File Reference

#include <openbabel/babelconfig.h>
#include <vector>

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Namespaces
	OpenBabel

Functions
bool	extract_thermochemistry (OpenBabel::OBMol &mol, bool bVerbose, int *Nsymm, int Nrotbonds, double dbdt, double *temperature, double *DeltaHf0, double *DeltaHfT, double *DeltaGfT, double *DeltaSfT, double *S0T, double *CVT, double *CPT, std::vector< double > &Scomponents, double *ZPVE)

Variables
const double	HARTEE_TO_KCALPERMOL = 627.509469
const double	HARTREE_TO_KJPERMOL = 2625.49962
const double	KJPERMOL_TO_KCALPERMOL = 1.0/4.184
const double	RYDBERG_TO_KCALPERMOL = 313.755026
const double	ELECTRONVOLT_TO_KCALPERMOL = 23.060538

Detailed Description

Data related tools and utilities.