Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.0/data/OpenBabel/isotope.txt @ 14:55c32b55c2c2
Uploaded Version 1.1
author | marcel |
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date | Thu, 12 Jan 2012 11:00:43 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.0/data/OpenBabel/isotope.txt Thu Jan 12 11:00:43 2012 -0500 @@ -0,0 +1,147 @@ +############################################################################## +# # +# Open Babel file: isotope.txt # +# # +# Copyright (c) 2002-2004 by Geoffrey R. Hutchison # +# Part of the Open Babel package, under the GNU General Public License (GPL)# +# # +# This file has a series of lines, one for each element # +# (i.e. line 0 = neutron, line 1 = hydrogen, line 2 = helium, etc.) # +# Each line: Atomic #, 0 then exact mass of most abundant isotope # +# then a list of isotopes as int, float pairs corresponding to masses # +# # +# CAUTION: Masses have been zero-padded to 9 decimal places # +# (we don't currently have a math package that can deal with sig. fig.) # +# so trailing zeros may not be significant and/or useful # +# # +# Values are compiled from: # +# "The Ame2003 atomic mass evaluation (II)" # +# by G.Audi, A.H.Wapstra and C.Thibault # +# Nuclear Physics A729 p. 337-676, December 22, 2003. # +# as made available in the mass.mas03round file # +# (these are values for publication) # +# # +# Currently: 110 lines (neutron, H to Mt) # +# (note that since element 0 often represents a dummy atom, the default # +# mass is 0 amu, *not* the mass of a neutron, accessible as isotope 1) # +# # +############################################################################## +0 0 0.000000000 1 1.008664915 +1 0 1.007825032 1 1.007825032 2 2.014101778 3 3.016049278 4 4.027810000 5 5.035310000 6 6.044940000 7 7.052750000 +2 0 4.002603254 3 3.016029319 4 4.002603254 5 5.012220000 6 6.018889100 7 7.028021000 8 8.033922000 9 9.043950000 10 10.052400000 +3 0 7.016004550 3 3.030780000 4 4.027190000 5 5.012540000 6 6.015122795 7 7.016004550 8 8.022487360 9 9.026789500 10 10.035481000 11 11.043798000 12 12.053780000 +4 0 9.012182200 5 5.040790000 6 6.019726000 7 7.016929830 8 8.005305100 9 9.012182200 10 10.013533800 11 11.021658000 12 12.026921000 13 13.035690000 14 14.042890000 15 15.053460000 16 16.061920000 +5 0 11.009305400 6 6.046810000 7 7.029920000 8 8.024607200 9 9.013328800 10 10.012937000 11 11.009305400 12 12.014352100 13 13.017780200 14 14.025404000 15 15.031103000 16 16.039810000 17 17.046990000 18 18.056170000 19 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