QUESTDB_website/static/data/structures/QUEST5/benzoquinone.xyz

12
Benzoquinone,^1A_g,CC3,aug-cc-pVTZ
C    1.43654376            0.00000000            0.00000000
C   -1.43654376            0.00000000            0.00000000
C    0.67018012            1.26325165            0.00000000
C    0.67018012           -1.26325165            0.00000000
C   -0.67018012            1.26325165            0.00000000
C   -0.67018012           -1.26325165            0.00000000
O    2.65968513            0.00000000            0.00000000
O   -2.65968513            0.00000000            0.00000000
H    1.25530716            2.17131386            0.00000000
H    1.25530716           -2.17131386            0.00000000
H   -1.25530716            2.17131386            0.00000000
H   -1.25530716           -2.17131386            0.00000000
Add QUEST#5 geometries 2020-09-01 18:12:16 +02:00			`12`
Add molecule parameter to each XYZ 2020-09-27 16:41:49 +02:00			`Benzoquinone,^1A_g,CC3,aug-cc-pVTZ`
Add QUEST#5 geometries 2020-09-01 18:12:16 +02:00			`C 1.43654376 0.00000000 0.00000000`
			`C -1.43654376 0.00000000 0.00000000`
			`C 0.67018012 1.26325165 0.00000000`
			`C 0.67018012 -1.26325165 0.00000000`
			`C -0.67018012 1.26325165 0.00000000`
			`C -0.67018012 -1.26325165 0.00000000`
			`O 2.65968513 0.00000000 0.00000000`
			`O -2.65968513 0.00000000 0.00000000`
			`H 1.25530716 2.17131386 0.00000000`
			`H 1.25530716 -2.17131386 0.00000000`
			`H -1.25530716 2.17131386 0.00000000`
			`H -1.25530716 -2.17131386 0.00000000`