Comments (2)
The header for the positions column in each table in Appendix G gives the units as bohr. Unfortunately there was an oversight in preparing Table X (methylamine) and the coordinates for that molecule are actually in Angstroms. Sorry for this. [You can also check the G3 dataset and/or run Hartree-Fock on the structures and compare to thse in Table II.]
I have checked that the other systems are correctly given in Bohr. There is one other small error - for ethanol, the position of the last hydrogen was cut off. Its full structure is:
C 2.20754 -0.7566 0.0000
C 0.00000 1.0572 0.0000
O -2.24893 -0.4302 0.0000
H -3.67858 0.7210 0.0000
H 0.08042 2.2819 1.6761
H 0.08042 2.2819 -1.6761
H 3.99845 0.2736 0.0000
H 2.13274 -1.9601 1.6741
H 2.13274 -1.9601 -1.6741
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That is a great help, I also noticed missing coordinate for an Hydrogen for Ethanol. I don't know where is the right link to access to the g3 database. I found the paper but could not find the link to the database.
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