From:	Jonathan Connor <Jonathan.Connor %-% at %-% mailhost.mcc.ac.uk>
Date:	Mon, 11 Dec 1995 12:20:07 +0100 (MET)
Subject:	calorie conversion

The conversion factor 1 calorie = 4.1868 joule (exactly) refers to the
international calorie, which is not usually used in electronic structure
calculations, thermochemistry or reaction kinetics. In these subjects, the
thermochemical calorie is the relevant one, for which 1 calorie = 4.184 joule
(exactly). There is also the 15 degree centrigrade calorie for which
1 calorie = 4.1855 joule (approximately). The moral is "avoid calories"!


Forwarded message:
> Delivery-Date: Sun, 10 Dec 1995 08:07:22 +0000
> From: schlecmf 
> Message-Id: <9512072038.AA16252 -x- at -x- esds01.es.dupont.com>
> Date: Thu, 7 Dec 95 15:38:10 EST
> To: chemistry "-at-" www.ccl.net
> Subject: CCL:Units Conversion
> Sender: chemistry-request #*at*# www.ccl.net
> Errors-To: jkl (+ at +) ccl.net
> Precedence: bulk
>
>
>      Regarding the recent inquiry on units conversion,
> > Could anyone come up with reasonable accuracy (at least 6 significant
> > figures) for
> >
> > Hartrees to Joules
> > Calories to Joules
> > Bohr     to Angstrom
> >
> > Non of my texts even have the definition of a Hartree.
> >
> > Thanks in advance
> >
> > Alex
> >
> > +--------------------------------------------------+
> > |Alternate E-mail A.J.Turner : at : Bath.ac.uk            |
> > |www home  (+ at +)  http://www.bath.ac.uk/~chpajt/home.html|
> > +--------------------------------------------------+
>      I can recommend a WWWeb site which will carry out such
> conversions interactively:
>
> http://www.chemie.fu-berlin.de/chemistry/general/units.html
>
>      Instructions are given in English and German, but it is
> simple to use.  Submitting the requested conversion queries to
> this resource gave the following answers.
>
> 1 hartree = 4.359748e-18 joule
> 1 calorie = 4.1868 joule  (fewer than the requested six
>                            significant figures)
> 1 bohrradius = 0.5291772 angstrom
>
>      This server is often busy, so reference to a manual will
> often provide the answer quicker.
>
>
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--
******************************************************************************
 Professor J.N.L. Connor,     Phone(direct line): 0161-275-4693 (national)
 Department of Chemistry,                     :+44-161-275-4693 (international)
 University of Manchester,
 Manchester M13 9PL,            Phone(secretary): 0161-275-4686 or 4600
 England.                                    Fax: 0161-275-4734 or 4598
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