ASE database

Displaying rows 1-8 out of 8

↓ ID ✕	Formula ✕	ads_E ✕	no_equ_30 ✕	Calculator ✕	no_equ_10 ✕	Username ✕	no_equ_7 ✕	atom_E ✕
1	Cu₅₄Li	-2.222	-	vasp	ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582	hecc	ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290	-0.299
2	BeCu₅₄	-2.934	-	vasp	ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501	hecc	ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799	-0.039
3	Cu₅₄B	-5.472	-	vasp	ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045	hecc	ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794	-0.349
4	Cu₅₄C	-6.254	-	vasp	ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339	hecc	ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061	-1.248
5	Cu₅₄N	-4.599	-	vasp	ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433	hecc	ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705	-3.124
6	Cu₅₄O	-5.385	-	vasp	ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945	hecc	ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941	-1.533
7	Cu₅₄F	-4.264	-	vasp	ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287	hecc	ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138	-0.424
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	hecc	ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015	-0.025