Title: | /Lv3 Lv3 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/47620 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | |
Calculation type: | Geometry optimization (Phase gas) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | C(2V) |
Charge: |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -4.6420 | eV |
Kinetic Energy | 98.2492 | eV |
Coulomb (Steric+OrbInt) Energy | -54.9408 | eV |
XC Energy | -5.9309 | eV |
Total Bonding Energy | -46.7849 | eV |
Sum-of-Fragments: | 0.00000000109774 |
Orthogonalized Fragments: | 0.00000899723051 |
SCF: | 0.00002598646469 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-8.35222269 | 0.00000000 | 0.00000000 | 4.14527506 | -0.00000000 | 4.20694763 |