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# Comparison of experiment and theory for rDH

Species with coordinate rDH
Species Name
HD Deuterium hydride
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 0.042 1 0.023 1 0.011 1 0.011 1 0.001 1 0.001 1 0.011

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 Def2TZVPP 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 0.011 2 0.011 1 0.009 1 0.009 1 0.010 1 0.006 1 0.009 1 0.007 1 0.006 1 0.019 1 0.007 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 0.023 1 0.024 1 0.022 1 0.023 1 0.038 1 0.023 1 0.038 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 0.013 1 0.004 1 0.004 1 0.000 1 0.000 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 0.003 1 0.017 1 0.020 1 0.001 1 0.000 1 0.001 1 0.000 1 0.001 1 0.001 1 0.013 1 0.006 1 0.006 1 0.002 1 0.002 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 0.000 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 0.010 1 0.009 1 0.009 1 0.013 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 0.003 1 0.004 1 0.017 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 0.015 1 0.016 1 0.017 1 0.016 1 0.004 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 0.019 1 0.013 1 0.004 1 0.005 1 0.014 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 0.014 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 0.005 1 0.003 1 0.003 1 0.005 1 0.001 1 0.019 1 0.001

rms differences (calculated - experiment) in Å
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* 1 0.010 1 0.010 1 0.010 1 0.010 1 0.010 1 0.010 1 0.023 1 0.023 1 0.023 1 0.023 1 0.023 1 0.023 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.