QUESTDB_website/static/data/structures/QUEST2/acrolein.xyz

8
Acrolein,^1A^\prime,CC3,aug-cc-pVTZ
C   -0.59080028   -0.36168618    0.00000000
C    0.63844091    0.44299839    0.00000000
C    1.83535092   -0.15278741    0.00000000
O   -1.71276891    0.10153431    0.00000000
H   -0.42659017   -1.45390030    0.00000000
H    0.52229692    1.51669338    0.00000000
H    2.75664742    0.40981367    0.00000000
H    1.91007339   -1.23298686    0.00000000
Add geometries for QUEST#2 (without comments) 2020-08-28 14:09:43 +02:00			`8`
Add molecule parameter to each XYZ 2020-09-27 16:41:49 +02:00			`Acrolein,^1A^\prime,CC3,aug-cc-pVTZ`
Add geometries for QUEST#2 (without comments) 2020-08-28 14:09:43 +02:00			`C -0.59080028 -0.36168618 0.00000000`
			`C 0.63844091 0.44299839 0.00000000`
			`C 1.83535092 -0.15278741 0.00000000`
			`O -1.71276891 0.10153431 0.00000000`
			`H -0.42659017 -1.45390030 0.00000000`
			`H 0.52229692 1.51669338 0.00000000`
			`H 2.75664742 0.40981367 0.00000000`
			`H 1.91007339 -1.23298686 0.00000000`