Bug 192551

Summary:	erroneous molecular weight of some elements
Product:	[Applications] kalzium	Reporter:	Frederic MERAL <fr.meral>
Component:	general	Assignee:	Kalzium Developers <kalzium>
Status:	ASSIGNED ---
Severity:	normal	CC:	cniehaus, egon.willighagen
Priority:	NOR
Version First Reported In:	unspecified
Target Milestone:	---
Platform:	unspecified
OS:	Linux
Latest Commit:		Version Fixed/Implemented In:
Sentry Crash Report:

Description Frederic MERAL 2009-05-13 10:39:39 UTC

Version:           2.2.1 (using 4.2.2 (KDE 4.2.2), Mandriva Linux release 2009.1 (Cooker) for i586)
Compiler:          gcc
OS:                Linux (i686) release 2.6.29.1-desktop-4mnb

Some elements have a wrong molecular weight according to the last official release of IUPAC Atomic Weight dated Aug 2007 (http://www.chem.qmul.ac.uk/iupac/AtWt/) which gives the reference values :

Element : M in kalzium ; M in IUPAC (in u)
As : 74.9216 ; 74.92160
Bi : 208.9804 ; 208.98040
Dy : 162.5 ; 162.500
Mg : 24.305 ; 24.3050
Rh : 102.9055 ; 102.90550
Sb : 121.76 ; 121.760
Sn : 118.71 ; 118.710
Te : 127.6 ; 127.60
--------------------------
Lu : 174.967 ; 174.9668
Mo : 95.94 ; 95.96
Yb : 173.04 ; 173.054
Zn : 65.409 ; 65.38
--------------------------
Bh : 264 ; 272
Db : 262 ; 268
Hs : 277 ; 270
Mt : 268 ; 276
Rf : 261 ; 267
Rg : 272 ; 280
Sg : 266 ; 271
Uuh : 292 ; 293

Note : for the elements As, Bi, Dy, Mg, Rh, Sb, Sn, Te, there is in fact a lack of precision (the ending zeroes are missing). To prevent this, one solution should be to enter in kalzium data, the molecular weight as text for the table and convert theses values in numbers for the calculations (for example in the calculate tool which gives the molecular weight of a molecular compound)

Comment 1 Daniel Leidert 2009-05-16 11:46:58 UTC

The first part of the list seems to be related to an issue in kalzium removing or not showing a trailing zero.

The others are fixed in bodr SVN and an automated test has been added to comply to the IUPAC Atomic Weight table.

Comment 2 Carsten Niehaus 2009-05-16 12:37:42 UTC

The data is synced with BODR now. That part is fixed.

Comment 3 Egon Willighagen 2013-08-03 19:49:11 UTC

What is the state of this bug?

Comment 4 Frederic MERAL 2013-08-04 07:37:58 UTC

Version: 2.4.00 (using 4.10.2 (KDE 4.10.2), Mageia 3 for i686)
OS: Linux (i686) release 3.8.13-desktop-1.mga3

As for the first part, Kalzium and the BODR are not synced anymore with IUPAC atomic weight of the elements 2011, published in Pure Appl. Chem., 2013, 85, 1047-1078 :
- The values of bromine, germanium, indium, magnesium, and mercury have changed and some elements now have a range of atomic weight (H, Li, B, C, N, O, Mg, Si, S, Cl, Br, Tl)
- The uncertainty on the last digit is not shown in kalzium, whereas it is present in the file elements.xml in the field errorValue

As for the second part, the trailing zeroes for the atomic weights, although present in the file elements.xml, are not shown in kalzium.

Comment 5 Justin Zobel 2021-03-09 06:30:02 UTC

Thank you for the bug report.

As this report hasn't seen any changes in 5 years or more, we ask if you can please confirm that the issue still persists.

If this bug is no longer persisting or relevant please change the status to resolved.