GENERAL INFO
Title:
pyz-sp
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/322263
Program:
TURBOMOLE 7.3
Author:
Vlaisavljevich, Bess
Formula:
C4H4N2
Calculation type:
Single point
Method(s):
U-DFT (pbe0, D3, ri-j, gridsize:m4)
ATOM INFO
Atomic coordinates [Å]
10
pyz-sp
C
-1.129345
0.698711
0.000000
C
-1.129345
-0.698711
0.000000
N
0.000000
-1.400713
0.000000
C
1.129345
-0.698711
0.000000
C
1.129345
0.698711
0.000000
N
0.000000
1.400713
0.000000
H
-2.071342
1.261017
0.000000
H
-2.071342
-1.261017
0.000000
H
2.071342
-1.261017
0.000000
H
2.071342
1.261017
0.000000
Atom
x
y
z
BASIS SET
TYPE
(Primitive) / [Contracted]