QUESTDB_website/static/data/structures/QUEST3/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    1.19421138            0.00000000            0.66133002
N   -1.19421138            0.00000000            0.66133002
N    1.19421138            0.00000000           -0.66133002
N   -1.19421138            0.00000000           -0.66133002
H    0.00000000            0.00000000            2.33817427
H    0.00000000            0.00000000           -2.33817427
Add geometries for QUEST#3 2020-08-30 17:36:26 +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#3 2020-08-30 17:36:26 +02:00			`C 0.00000000 0.00000000 1.26054332`
			`C 0.00000000 0.00000000 -1.26054332`
			`N 1.19421138 0.00000000 0.66133002`
			`N -1.19421138 0.00000000 0.66133002`
			`N 1.19421138 0.00000000 -0.66133002`
			`N -1.19421138 0.00000000 -0.66133002`
			`H 0.00000000 0.00000000 2.33817427`
			`H 0.00000000 0.00000000 -2.33817427`