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

12
Benzene,^1A_{1g},CC3,aug-cc-pVTZ
C    0.00000000    1.39250319    0.00000000
C   -1.20594314    0.69625160    0.00000000
C   -1.20594314   -0.69625160    0.00000000
C    0.00000000   -1.39250319    0.00000000
C    1.20594314   -0.69625160    0.00000000
C    1.20594314    0.69625160    0.00000000
H   -2.14171677    1.23652075    0.00000000
H   -2.14171677   -1.23652075    0.00000000
H    0.00000000   -2.47304151    0.00000000
H    2.14171677   -1.23652075    0.00000000
H    2.14171677    1.23652075    0.00000000
H    0.00000000    2.47304151    0.00000000
Add geometries for QUEST#2 (without comments) 2020-08-28 14:09:43 +02:00			`12`
Add molecule parameter to each XYZ 2020-09-27 16:41:49 +02:00			`Benzene,^1A_{1g},CC3,aug-cc-pVTZ`
Add geometries for QUEST#2 (without comments) 2020-08-28 14:09:43 +02:00			`C 0.00000000 1.39250319 0.00000000`
			`C -1.20594314 0.69625160 0.00000000`
			`C -1.20594314 -0.69625160 0.00000000`
			`C 0.00000000 -1.39250319 0.00000000`
			`C 1.20594314 -0.69625160 0.00000000`
			`C 1.20594314 0.69625160 0.00000000`
			`H -2.14171677 1.23652075 0.00000000`
			`H -2.14171677 -1.23652075 0.00000000`
			`H 0.00000000 -2.47304151 0.00000000`
			`H 2.14171677 -1.23652075 0.00000000`
			`H 2.14171677 1.23652075 0.00000000`
			`H 0.00000000 2.47304151 0.00000000`