find virtual midpoint example - Githubissues

ferchault / APDFT

APDFT calculates quantumchemical results for many molecules at once.

https://ferchault.github.io/APDFT/

GNU General Public License v3.0

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find virtual midpoint example #226

Closed ferchault closed 4 years ago

ferchault commented 4 years ago

naphthalene case closest match in electronic energies for a group of three

Molecule	Electronic energy [Ha]	ID
BBNCNCNBCC	-849.433526017747	954
BBNBCNCNCC	-849.42053790062	1014
BBNBNCNCCC	-849.4221282201311	1019

Enantiomer 1 isomorphism	Enantiomer 2 isomorphism	reference
954 [5 5 7 6 7 6 7 5 6 6]	1019 [7 6 7 6 5 5 7 5 6 6]	[6. 5.5 7. 6. 6. 5.5 7. 5. 6. 6. ]
1014 [5 5 7 5 6 7 6 7 6 6]	1019 [5 5 7 5 7 6 7 6 6 6]	[5. 5. 7. 5. 6.5 6.5 6.5 6.5 6. 6. ]

ferchault commented 4 years ago