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Atomic Reference Data for Electronic Structure Calculations, Tungsten

Tungsten

Key to notation
74 W [Xe] 4f14 5d4 6s2
EnergyLDALSDRLDAScRLDA
Etot =-15283.448822-15283.526874-16125.408433-16102.495405
Ekin =15277.84930715277.94142218103.44754517682.387769
Ecoul =6141.6345336142.3499436317.9911426298.016380
Eenuc =-36404.087502-36404.877489-40262.783778-39799.833801
Exc =-298.845160-298.940751-284.063342-283.065753
1s-2341.042887-2341.032171
-2341.032035
-2532.705349-2536.622246
2s-384.856157-384.848723
-384.842020
-437.389122-438.327269
2p-369.013973-369.005845
-369.000497
-418.610224
-369.525556
-383.958990
3s-87.867792-87.858701
-87.855749
-100.764174-100.986497
3p-80.502102-80.493015
-80.490031
-92.339371
-81.715661
-84.847717
3d-66.724787-66.716416
-66.711913
-67.449132
-65.125686
-66.204146
4s-17.570797-17.563574
-17.557524
-20.754997-20.802034
4p-14.495102-14.488087
-14.481632
-17.251633
-14.779979
-15.494786
4d-8.879693-8.873403
-8.865505
-9.001235
-8.543536
-8.746637
4f-1.550835-1.547565
-1.533615
-1.281779
-1.199412
-1.239230
5s-2.396018-2.418040
-2.352476
-2.893523-2.900456
5p-1.504457-1.530378
-1.456728
-1.850371
-1.489288
-1.590365
5d-0.220603-0.250477
-0.171890
-0.189701
-0.162704
-0.173012
6s-0.181413-0.196818
-0.159200
-0.216029-0.215946
74 W+ [Xe] 4f14 5d4 6s1
EnergyLDALSDRLDAScRLDA
Etot =-15283.158697-15283.270959-16125.074198-16102.161275
Ekin =15277.57676415277.71270518103.01746417682.013141
Ecoul =6122.3235716123.1935346297.6115786277.617737
Eenuc =-36384.395225-36385.382404-40241.835842-39778.922287
Exc =-298.663807-298.794794-283.867398-282.869866
1s-2341.307233-2341.294423
-2341.293848
-2532.985467-2536.902211
2s-385.119222-385.110053
-385.102873
-437.666761-438.605092
2p-369.277114-369.267208
-369.261430
-418.888048
-369.803213
-384.236868
3s-88.131037-88.120060
-88.116737
-101.041921-101.264508
3p-80.765350-80.754377
-80.751022
-92.617114
-81.993403
-85.125724
3d-66.987937-66.977733
-66.972824
-67.726716
-65.403279
-66.482004
4s-17.834085-17.825153
-17.818396
-21.032801-21.080123
4p-14.758376-14.749676
-14.742473
-17.529424
-15.057754
-15.772851
4d-9.142915-9.135009
-9.126252
-9.278932
-8.821221
-9.024613
4f-1.814001-1.809292
-1.794099
-1.559405
-1.477034
-1.517144
5s-2.659269-2.680873
-2.611165
-3.171129-3.178358
5p-1.767772-1.793482
-1.714374
-2.128248
-1.767304
-1.868657
5d-0.477025-0.509407
-0.413521
-0.459050
-0.430296
-0.441626
6s-0.403086-0.426780
-0.351746
-0.457009-0.457134

 

Created October 15, 2015, Updated April 21, 2017