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

8
Tetrazine,^1A_g,CC3,aug-cc-pVTZ
C  0.00000000  0.00000000   1.26054332
C  0.00000000  0.00000000  -1.26054332
N  0.00000000  1.19421138   0.66133002
N  0.00000000 -1.19421138   0.66133002
N  0.00000000  1.19421138  -0.66133002
N  0.00000000 -1.19421138  -0.66133002
H  0.00000000  0.00000000   2.33817427
H  0.00000000  0.00000000  -2.33817427
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`
Fix tetrazine geometry 2020-09-29 12:54:51 +02:00			`C 0.00000000 0.00000000 1.26054332`
			`C 0.00000000 0.00000000 -1.26054332`
			`N 0.00000000 1.19421138 0.66133002`
			`N 0.00000000 -1.19421138 0.66133002`
			`N 0.00000000 1.19421138 -0.66133002`
			`N 0.00000000 -1.19421138 -0.66133002`
			`H 0.00000000 0.00000000 2.33817427`
			`H 0.00000000 0.00000000 -2.33817427`