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# Comparison of experiment and theory for rDD

Species with coordinate rDD
Species Name
D2 Deuterium diatomic
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
semi-empirical 1 0.065 1 0.043 1 0.022 1 0.012 1 0.001 1 0.001

rms differences (calculated - experiment) in Å
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 1 0.029 1 0.007 1 0.007 1 0.012 2 0.012 1 0.009 1 0.009 1 0.010 1 0.006 1 0.009 1 0.007 1 0.006 1 0.006 1 0.007 1 0.008 1 0.007 1 0.007 1 0.008 1 0.006 1 0.025 1 0.025 1 0.022 1 0.022 1 0.022 1 0.022 1 0.022 1 0.024 1 0.022 1 0.022 1 0.038 1 0.023 1 0.038 1 0.023 1 0.025 1 0.022 1 0.022 1 0.023 1 0.008 1 0.009 1 0.009 1 0.007 2 0.010 1 0.006 1 0.006 1 0.005 1 0.007 1 0.006 1 0.026 1 0.005 1 0.025 1 0.014 1 0.004 1 0.004 1 0.000 1 0.001 1 0.000 1 0.000 1 0.002 1 0.002 1 0.000 1 0.019 1 0.000 1 0.017 1 0.013 1 0.005 1 0.005 1 0.001 1 0.001 1 0.001 1 0.001 1 0.000 1 0.003 1 0.001 1 0.001 1 0.002 1 0.020 1 0.001 1 0.000 1 0.019 1 0.001 1 0.000 1 0.001 1 0.001 1 0.013 1 0.006 1 0.006 1 0.001 1 0.001 1 0.002 1 0.002 1 0.002 1 0.004 1 0.002 1 0.019 1 0.003 1 0.019 1 0.014 1 0.004 1 0.004 1 0.000 1 0.000 1 0.000 1 0.000 1 0.001 1 0.003 1 0.000 1 0.018 1 0.002 1 0.017 1 0.017 1 0.005 1 0.007 1 0.012 1 0.012 1 0.009 1 0.009 1 0.009 1 0.009 1 0.009 1 0.010 1 0.008 1 0.009 1 0.028 1 0.009 1 0.027 1 0.009 1 0.009 1 0.002 1 0.006 1 0.002 1 0.002 1 0.004 1 0.018 1 0.017 1 0.017 1 0.017 1 0.011 1 0.016 1 0.015 1 0.015 1 0.015 1 0.015 1 0.016 1 0.016 1 0.011 1 0.015 1 0.016 1 0.017 1 0.018 1 0.000 1 0.000 1 0.004 2 0.012 1 0.008 1 0.008 2 0.015 1 0.003 1 0.008 1 0.004 1 0.013 1 0.005 1 0.005 1 0.013 1 0.004 1 0.005 1 0.000 1 0.004 1 0.008 1 0.008 1 0.003 1 0.005 1 0.013 1 0.000 1 0.018 1 0.015 1 0.018 1 0.006 1 0.003 1 0.003 1 0.000 1 0.002 1 0.018 1 0.004 1 0.005 1 0.001 1 0.008 1 0.005 1 0.001 1 0.008 1 0.008 1 0.005 1 0.005 1 0.003 1 0.003 1 0.005 1 0.019 1 0.001 1 0.005 1 0.003 1 0.003 1 0.005 1 0.019 1 0.001 1 0.008 1 0.004 1 0.004 1 0.004 1 0.005 1 0.019 1 0.001 1 0.005 1 0.003 1 0.003 1 0.005 1 0.019 1 0.001 1 0.005 1 0.003 1 0.003 1 0.005 1 0.001 1 0.019 1 0.001

rms differences (calculated - experiment) in Å
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD 1 0.011 1 0.011 1 0.010 1 0.010 1 0.011 1 0.011 1 0.001 1 0.001 1 0.000 1 0.000 1 0.001 1 0.001 1 0.002 1 0.002 1 0.000 1 0.000 1 0.002 1 0.002 1 0.003 1 0.003 1 0.004 1 0.004 1 0.003 1 0.003
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.