Title: /Fe13//Fe13 Fe13_oxo_CCl3CO2(-) Fe_tetrahedral_ZFS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1418
Program: Molcas v8.0.14-09-21 -
Author: Bandeira, Nuno
Formula: Fe 1 O 4
Calculation type: Single point
Method: RASSI

Atomic coordinates [Å]

Atom x y z basis set
TYPE (primitive) / [contracted]

MOLECULAR INFO

Symmetry

Character Table for C1


Multiplicity

Integrals

Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Relativistic Douglas-Kroll-Hess integrals:
- Parametrization : EXP
- DKH order of Hamiltonian: 2
- DKH order of Properties : 0
- multipole moment operators
- electric potential operators
- contact operators
External field from 12 point(s) added to the one-electron Hamiltonian
Orbital angular momentum around ( 0.0000 0.0000 0.0000 )
Atomic mean-field integrals
Cholesky decomposed two-electron repulsion integrals
- CD Threshold: 0.10E-03

Bond distances

Atom1 Atom2 Distance
Fe1 O4 1.880199
Fe1 O5 1.880113
Fe1 O3 1.871763
Fe1 O2 1.871729

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