Merge pull request #121 from theochem/elements_set

Fix periodic module tests
theochem · Nov 20, 2024 · abf1008 · abf1008
2 parents 21712b6 + 17fbba3
commit abf1008
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diff --git a/atomdb/data/data_info.csv b/atomdb/data/data_info.csv
@@ -16,7 +16,8 @@ at_radius,atomic radius,wc,Waber-Cromer atomic radius,"J. T. Waber and D. T. Cro
 at_radius,atomic radius,cr,Clementi-Raimondi atomic radius,"E. Clementi, D. L. Raimondi, W. P. Reinhardt, J. Chem. Phys. 47, 1300 (1967)",http://dx.doi.org/10.1063/1.1712084,
 eneg,Electronegativity,pauling,Pauling electronegativity,"A. L. Allred, J. Inorg. Nuc. Chem. 17, 215 (1961)",http://dx.doi.org/10.1016/0022-1902(61)80142-5,
 pold,Isolated atom dipole polarizability,crc,Isolated atom dipole polarizability,"CRC Handbook of Chemistry and Physics (CRC, Boca Raton, FL, 2003).",,"If multiple values were present in the CRC book, the value used in Erin's postg code is taken"
-pold,Isolated atom dipole polarizability,chu,Isolated atom dipole polarizability,"X. Chu & A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004)",http://dx.doi.org/10.1063/1.1779576,"Theoretical value for hydrogen from this paper:\nA.D. Buckingham, K.L. Clarke, Chem. Phys. Lett. 57(3), 321--325 (1978)\nhttp://dx.doi.org/10.1016/0009-2614(78)85517-1"
+pold,Isolated atom dipole polarizability,chu,Isolated atom dipole polarizability,"X. Chu, A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004)",http://dx.doi.org/10.1063/1.1779576,"Theoretical value for hydrogen from this paper:\nA.D. Buckingham, K.L. Clarke, Chem. Phys. Lett. 57(3), 321--325 (1978)\nhttp://dx.doi.org/10.1016/0009-2614(78)85517-1"
+pold,Isolated atom dipole polarizability,sn,Isolated atom dipole polarizability,"Schwerdtfeger, P., Nagle, J. K. (2018). Molecular Physics, 117(9-12), 1200-1225.",https://doi.org/10.1080/00268976.2018.1535143,For Lv no value currently available
 c6,Isolated atom C6 dispersion coefficients,chu,Isolated atom C6 dispersion coefficients,"X. Chu & A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004)",http://dx.doi.org/10.1063/1.1779576,"Theoretical value for hydrogen from this paper:\nK. T. Tang, J. M. Norbeck and P. R. Certain, J. Chem. Phys. 64, 3063 (1976)\nhttp://dx.doi.org/10.1063/1.432569"
 mass,Atomic mass,stb,IUPAC atomic mass (or weight for the chemists),"Thomas Prohaska et. al. Pure Appl. Chem. 2022, 94",https://doi.org/10.1515/pac-2019-0603,"For Tc, Pm, Po - Ac, Np, Pu, Am-Og the mass of the most abundant isotope or with longer half-life taken from https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl"
 mass,Atomic mass,nist,NIST atomic mass,,https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl,Mass of the most common isotope