QUESTDB_website/static/data/structures/QUEST5/streptocyanine-c3.xyz

12
Streptocyanine-C3,^1A_1,CC3,aug-cc-pVTZ
C    0.00000000            0.00000000            0.34618316   
C    0.00000000            1.18691749           -0.36461007
C    0.00000000           -1.18691749           -0.36461007
N    0.00000000            2.39335839            0.16339289
N    0.00000000           -2.39335839            0.16339289
H    0.00000000            0.00000000            1.42697001
H    0.00000000            1.15616841           -1.44693238
H    0.00000000           -1.15616841           -1.44693238
H    0.00000000            3.21450444           -0.41770640
H    0.00000000           -3.21450444           -0.41770640
H    0.00000000            2.53317112            1.16129363
H    0.00000000           -2.53317112            1.16129363
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			`Streptocyanine-C3,^1A_1,CC3,aug-cc-pVTZ`
Add QUEST#5 geometries 2020-09-01 18:12:16 +02:00			`C 0.00000000 0.00000000 0.34618316`
			`C 0.00000000 1.18691749 -0.36461007`
			`C 0.00000000 -1.18691749 -0.36461007`
			`N 0.00000000 2.39335839 0.16339289`
			`N 0.00000000 -2.39335839 0.16339289`
			`H 0.00000000 0.00000000 1.42697001`
			`H 0.00000000 1.15616841 -1.44693238`
			`H 0.00000000 -1.15616841 -1.44693238`
			`H 0.00000000 3.21450444 -0.41770640`
			`H 0.00000000 -3.21450444 -0.41770640`
			`H 0.00000000 2.53317112 1.16129363`
			`H 0.00000000 -2.53317112 1.16129363`