Quantum Chemical Methods I course (7
th
session)
DFT presentation
Coordinates Ni systems (
S
= 0, singlet)
Ni_RC_0_1.xyz
Ni_TS_0_1.xyz
Ni_P_0_1.xyz
Coordinates Fe systems (
S
= 0, singlet)
Fe_RC_0_1.xyz
Fe_TS_0_1.xyz
Fe_P_0_1.xyz
Coordinates Fe systems (
S
= 1, triplet)
Fe_RC_0_3.xyz
Fe_TS_0_3.xyz
Fe_P_0_3.xyz
Coordinates Fe systems (
S
= 2, quintet)
Fe_RC_0_5.xyz
Fe_TS_0_5.xyz
Fe_P_0_5.xyz
