ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Volume ✕ ads_E ✕ no_equ_5 ✕ no_equ_22 ✕ no_equ_6 ✕ no_equ_21 ✕ no_equ_29 ✕ no_equ_15 ✕ no_equ_8 ✕ no_equ_14 ✕
1 Cu54Li 1730.483 -2.222 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 - - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084
2 BeCu54 1730.483 -2.934 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 - ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 - - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448
3 Cu54B 1730.483 -5.472 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 - - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193
4 Cu54C 1730.483 -6.254 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 - ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 - ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371
5 Cu54N 1730.483 -4.599 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 - ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 - - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030
6 Cu54O 1730.483 -5.385 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 - - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507
7 Cu54F 1730.483 -4.264 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 - - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769
8 Cu54Ar 1730.483 0.020 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008