QUESTDB_website/static/data/structures/QUEST3/glyoxal.xyz

6
Glyoxal,^1A_g,CC3,aug-cc-pVTZ
C    0.64221096            0.40132913            0.00000000
C   -0.64221096           -0.40132913            0.00000000  
O    1.72290261           -0.13998423            0.00000000
O   -1.72290261            0.13998423            0.00000000  
H    0.50872597            1.49166188            0.00000000
H   -0.50872597           -1.49166188            0.00000000
Add geometries for QUEST#3 2020-08-30 17:36:26 +02:00			`6`
Add molecule parameter to each XYZ 2020-09-27 16:41:49 +02:00			`Glyoxal,^1A_g,CC3,aug-cc-pVTZ`
Add geometries for QUEST#3 2020-08-30 17:36:26 +02:00			`C 0.64221096 0.40132913 0.00000000`
			`C -0.64221096 -0.40132913 0.00000000`
			`O 1.72290261 -0.13998423 0.00000000`
			`O -1.72290261 0.13998423 0.00000000`
			`H 0.50872597 1.49166188 0.00000000`
			`H -0.50872597 -1.49166188 0.00000000`