ASE database

Displaying rows 1-8 out of 8

↓ ID ✕	Formula ✕	ads_E ✕	no_equ_30 ✕	Calculator ✕	no_equ_10 ✕
1	Cu₅₄Li	-2.222	-	vasp	ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
2	BeCu₅₄	-2.934	-	vasp	ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501
3	Cu₅₄B	-5.472	-	vasp	ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045
4	Cu₅₄C	-6.254	-	vasp	ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
5	Cu₅₄N	-4.599	-	vasp	ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
6	Cu₅₄O	-5.385	-	vasp	ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
7	Cu₅₄F	-4.264	-	vasp	ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
8	Cu₅₄Ar	0.020	ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005	vasp	ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014