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update atomic masses #20

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update atomic masses #20

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39deb81
update atomic masses
rowlesmr Jul 18, 2026
d242287
fixed alignment
rowlesmr Jul 18, 2026
bc5845a
add _enumeration_source.reference
rowlesmr Jul 19, 2026
76686e9
reinsert original atomic mass and rename new for backwards compatibility
rowlesmr Jul 19, 2026
11833b5
remove double line
rowlesmr Jul 19, 2026
5c028ef
used atomic mass of 99-Tc
rowlesmr Jul 19, 2026
e60ce55
clarified type of atomic weights
rowlesmr Jul 21, 2026
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42 changes: 42 additions & 0 deletions templ_enum.cif
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Original file line number Diff line number Diff line change
Expand Up @@ -1097,6 +1097,48 @@ save_atomic_mass
save_


save_element_symbol_to_atomic_mass

_units.code dalton

loop_
_enumeration_source.id
_enumeration_source.reference
a 'Abridged standard atomic weights of the elements 2021 (IUPAC Technical Report) https://doi.org/10.1515/pac-2019-0603'
b 'Mass number of the longest-lived isotope of the element: https://iupac.qmul.ac.uk/AtWt/ 2026-07-19'
c 'Atomic mass of 99-Tc, most widely used isotope in chemistry: https://www.ciaaw.org/atomic-masses.htm & https://doi.org/10.1002/ejic.202400780'

loop_
_enumeration_defaults.index
_enumeration_defaults.value
_enumeration_defaults.source_id
[ H ] 1.0080 a [ D ] 2.0141 a [ He ] 4.0026 a [ Li ] 6.94 a [ Be ] 9.0122 a
[ B ] 10.81 a [ C ] 12.011 a [ N ] 14.007 a [ O ] 15.999 a [ F ] 18.998 a
[ Ne ] 20.180 a [ Na ] 22.990 a [ Mg ] 24.305 a [ Al ] 26.982 a [ Si ] 28.085 a
[ P ] 30.974 a [ S ] 32.06 a [ Cl ] 35.45 a [ Ar ] 39.95 a [ K ] 39.098 a
[ Ca ] 40.078 a [ Sc ] 44.956 a [ Ti ] 47.867 a [ V ] 50.942 a [ Cr ] 51.996 a
[ Mn ] 54.938 a [ Fe ] 55.845 a [ Co ] 58.933 a [ Ni ] 58.693 a [ Cu ] 63.546 a
[ Zn ] 65.38 a [ Ga ] 69.723 a [ Ge ] 72.630 a [ As ] 74.922 a [ Se ] 78.971 a
[ Br ] 79.904 a [ Kr ] 83.798 a [ Rb ] 85.468 a [ Sr ] 87.62 a [ Y ] 88.906 a
[ Zr ] 91.224 a [ Nb ] 92.906 a [ Mo ] 95.95 a [ Tc ] 98.906 c [ Ru ] 101.07 a
[ Rh ] 102.91 a [ Pd ] 106.42 a [ Ag ] 107.87 a [ Cd ] 112.41 a [ In ] 114.82 a
[ Sn ] 118.71 a [ Sb ] 121.76 a [ Te ] 127.60 a [ I ] 126.90 a [ Xe ] 131.29 a
[ Cs ] 132.91 a [ Ba ] 137.33 a [ La ] 138.91 a [ Ce ] 140.12 a [ Pr ] 140.91 a
[ Nd ] 144.24 a [ Pm ] 145. b [ Sm ] 150.36 a [ Eu ] 151.96 a [ Gd ] 157.25 a
[ Tb ] 158.93 a [ Dy ] 162.50 a [ Ho ] 164.93 a [ Er ] 167.26 a [ Tm ] 168.93 a
[ Yb ] 173.05 a [ Lu ] 174.97 a [ Hf ] 178.49 a [ Ta ] 180.95 a [ W ] 183.84 a
[ Re ] 186.21 a [ Os ] 190.23 a [ Ir ] 192.22 a [ Pt ] 195.08 a [ Au ] 196.97 a
[ Hg ] 200.59 a [ Tl ] 204.38 a [ Pb ] 207.2 a [ Bi ] 208.98 a [ Po ] 209. b
[ At ] 210. b [ Rn ] 222. b [ Fr ] 223. b [ Ra ] 226. b [ Ac ] 227. b
[ Th ] 232.04 a [ Pa ] 231.04 a [ U ] 238.03 a [ Np ] 237. b [ Pu ] 244. b
[ Am ] 243. b [ Cm ] 247. b [ Bk ] 247. b [ Cf ] 251. b [ Es ] 252. b
[ Fm ] 257. b [ Md ] 258. b [ No ] 259. b [ Lr ] 262. b [ Rf ] 267. b
[ Db ] 270. b [ Sg ] 269. b [ Bh ] 270. b [ Hs ] 270. b [ Mt ] 278. b
[ Ds ] 281. b [ Rg ] 281. b [ Cn ] 285. b [ Nh ] 286. b [ Fl ] 289. b
[ Mc ] 289. b [ Lv ] 293. b [ Ts ] 293. b [ Og ] 294. b
save_


save_radius_bond

_units.code angstroms
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