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

8
Tetrazine,^1A_g,CC3,aug-cc-pVTZ
C  0.00000000  0.00000000   0.66705080
C  0.00000000  0.00000000  -0.66705080
N  0.00000000  0.63194945   0.34996078
N  0.00000000 -0.63194945   0.34996078
N  0.00000000  0.63194945  -0.34996078
N  0.00000000 -0.63194945  -0.34996078
H  0.00000000  0.00000000   1.23730854
H  0.00000000  0.00000000  -1.23730854
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			`Tetrazine,^1A_g,CC3,aug-cc-pVTZ`
Add geometries for QUEST#2 (without comments) 2020-08-28 14:09:43 +02:00			`C 0.00000000 0.00000000 0.66705080`
			`C 0.00000000 0.00000000 -0.66705080`
			`N 0.00000000 0.63194945 0.34996078`
			`N 0.00000000 -0.63194945 0.34996078`
			`N 0.00000000 0.63194945 -0.34996078`
			`N 0.00000000 -0.63194945 -0.34996078`
			`H 0.00000000 0.00000000 1.23730854`
			`H 0.00000000 0.00000000 -1.23730854`