Title: | /Al6Cr6_models/Cr3_2_1 Cr3_2_1a |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1701 |
Program: | ADF 2013 |
Author: | Bandeira, Nuno |
Formula: | |
Calculation type: | Single point (Phase gas) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Charge: | 0 |
Multiplicity: | 1 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.16 |
System | 0.16 |
Elapsed | 0.49 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.26 |
System | 0.17 |
Elapsed | 0.58 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.23 |
System | 0.16 |
Elapsed | 0.52 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.26 |
System | 0.17 |
Elapsed | 0.56 |