covalent radii update

[rowlesmr]

Thank you. In case the data for other save frames was also provided in the same place, it would also be useful to get the references for the atomic radii and mass values.

Originally posted by @vaitkus in #1

There are new values available for the covalent radius, which is what the internet tells me is the meaning of "effective intra-molecular bonding radii"

https://pubmed.ncbi.nlm.nih.gov/19058281/
Chemistry
2009;15(1):186-97. doi: 10.1002/chem.200800987.
Molecular single-bond covalent radii for elements 1-118
Pekka Pyykkö and Michiko Atsumi

I can update to these? I can't find any reference in ITC for the values currently in the file.

[rowlesmr]

Aha!

Googling and Clauding has lead to Linus Pauling "The Nature of the Chemical Bond" (Cornell University Press, 3rd ed., 1960). Specifically tables 7.2, 7.5, 7.18, and the R1 values from Table 11.1. There are no noble gases, but the rest of the values match up pretty well.

https://dn790000.ca.archive.org/0/items/natureofthechemicalbondpauling/Nature-Of-The-Chemical-Bond-Pauling.pdf

I reckon the source is either Pauling or a derivative.

Element    templenum    Pauling    P&A
[  H ]        0.37        0.37     0.32
[ He ]        0.40                 0.46
[ Li ]        1.23        1.225    1.33
[ Be ]        0.89        0.889    1.02
[  B ]        0.80        0.81     0.85
[  C ]        0.77        0.772    0.75
[  N ]        0.74        0.74     0.71
[  O ]        0.74        0.74     0.63
[  F ]        0.72        0.82     0.64
[ Ne ]        0.72                 0.67
[ Na ]        1.57        1.572    1.55
[ Mg ]        1.36        1.364    1.39
[ Al ]        1.25        1.248    1.26
[ Si ]        1.17        1.173    1.16
[  P ]        1.10        1.1      1.11
[  S ]        1.04        1.04     1.03
[ Cl ]        0.99        0.99     0.99
[ Ar ]        1.00                 0.96
[  K ]        2.03        2.025    1.96
[ Ca ]        1.74        1.736    1.71
[ Sc ]        1.44        1.439    1.48
[ Ti ]        1.35        1.324    1.36
[  V ]        1.22        1.224    1.34
[ Cr ]        1.17        1.176    1.22
[ Mn ]        1.17        1.171    1.19
[ Fe ]        1.17        1.165    1.16
[ Co ]        1.16        1.102    1.11
[ Ni ]        1.15        1.154    1.10
[ Cu ]        1.17        1.173    1.12
[ Zn ]        1.25        1.249    1.18
[ Ga ]        1.25        1.245    1.24
[ Ge ]        1.22        1.223    1.21
[ As ]        1.21        1.21     1.21
[ Se ]        1.17        1.17     1.16
[ Br ]        1.14        1.14     1.14
[ Kr ]        1.14                 1.17
[ Rb ]        2.16        2.16     2.10
[ Sr ]        1.91        1.94     1.85
[  Y ]        1.62        1.616    1.63
[ Zr ]        1.45        1.454    1.54
[ Nb ]        1.34        1.342    1.47
[ Mo ]        1.29        1.296    1.38
[ Tc ]        1.27        1.271    1.28
[ Ru ]        1.24        1.246    1.25
[ Rh ]        1.25        1.252    1.25
[ Pd ]        1.28        1.283    1.20
[ Ag ]        1.34        1.339    1.28
[ Cd ]        1.41        1.413    1.36
[ In ]        1.50        1.497    1.42
[ Sn ]        1.41        1.399    1.40
[ Sb ]        1.41        1.41     1.40
[ Te ]        1.37        1.37     1.36
[  I ]        1.33        1.33     1.33
[ Xe ]        1.33                 1.31
[ Cs ]        2.35        2.35     2.32
[ Ba ]        1.98        1.981    1.96
[ La ]        1.69        1.69     1.80
[ Ce ]        1.65        1.646    1.63
[ Pr ]        1.65        1.643    1.76
[ Nd ]        1.64        1.637    1.74
[ Pm ]        1.63        1.633    1.73
[ Sm ]        1.66        1.623    1.72
[ Eu ]        1.85        1.850    1.68
[ Gd ]        1.61        1.623    1.69
[ Tb ]        1.59        1.613    1.68
[ Dy ]        1.59        1.600    1.67
[ Ho ]        1.58        1.581    1.66
[ Er ]        1.57        1.581    1.65
[ Tm ]        1.56        1.578    1.64
[ Yb ]        1.70        1.699    1.70
[ Lu ]        1.56        1.557    1.62
[ Hf ]        1.44        1.442    1.52
[ Ta ]        1.34        1.343    1.46
[  W ]        1.30        1.304    1.37
[ Re ]        1.28        1.283    1.31
[ Os ]        1.26        1.26     1.29
[ Ir ]        1.26        1.265    1.22
[ Pt ]        1.29        1.295    1.23
[ Au ]        1.34        1.336    1.24
[ Hg ]        1.44        1.44     1.33
[ Tl ]        1.55        1.549    1.44
[ Pb ]        1.54        1.538    1.44
[ Bi ]        1.52                 1.51
[ Po ]        1.53                 1.45
[ At ]        1.53                 1.47
[ Rn ]        1.53                 1.42
[ Fr ]        1.53                 2.23
[ Ra ]        1.53                 2.01
[ Ac ]        1.53                 1.86
[ Th ]        1.65        1.652    1.75
[ Pa ]        1.53                 1.69
[  U ]        1.42        1.420    1.70
[ Np ]        1.42                 1.71
[ Pu ]        1.42                 1.72
[ Am ]        1.42                 1.66
[ Cm ]        1.42                 1.66
[ Bk ]        1.42                 1.68
[ Cf ]        1.42                 1.68
[ Es ]                             1.65
[ Fm ]                             1.67
[ Md ]                             1.73
[ No ]                             1.76
[ Lr ]                             1.61
[ Rf ]                             1.57
[ Db ]                             1.49
[ Sg ]                             1.43
[ Bh ]                             1.41
[ Hs ]                             1.34
[ Mt ]                             1.29
[ Ds ]                             1.28
[ Rg ]                             1.21
[ Cn ]                             1.22
[ Nh ]                             1.36
[ Fl ]                             1.43
[ Mc ]                             1.62
[ Lv ]                             1.75
[ Ts ]                             1.65
[ Og ]                             1.57