Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Neodymium; Nd  [Xe] 4f4 6s2
LDA LSD RLDA ScRLDA
Etot -9280.311037 -9280.405670 -9607.639211 -9601.845760
Ekin 9276.054440 9276.157337 10329.056117 10188.284911
Ecoul 3654.948015 3655.806961 3732.834070 3724.998433
Eenuc -22003.064698 -22004.000610 -23469.015449 -23315.170387
Exc -208.248794 -208.369358 -200.513948 -199.958718
1s -1509.698955 -1509.683004 -1583.602273 -1585.186957
-1509.683005
2s -236.613572 -236.597102 -256.377644 -256.736096
-236.595162
2p -224.351816 -224.335240 -242.835345 -229.878391
-224.334112 -223.926274
3s -51.161263 -51.167372 -55.633381 -55.710692
-51.115875
3p -45.791219 -45.795419 -49.797677 -47.208988
-45.747957 -46.021219
3d -35.754515 -35.752987 -35.777290 -35.340153
-35.717548 -34.956592
4s -10.000891 -10.038839 -11.044804 -11.059937
-9.927914
4p -7.967820 -8.005896 -8.836193 -8.266765
-7.895278 -8.011320
4d -4.377027 -4.415275 -4.363215 -4.282109
-4.305742 -4.216897
4f -0.179508 -0.214200 -0.083823 -0.075386
-0.119897 -0.068884
5s -1.334934 -1.357801 -1.483462 -1.485609
-1.300622
5p -0.798503 -0.817020 -0.891154 -0.813100
-0.771339 -0.779257
6s -0.125796 -0.127977 -0.133169 -0.133188
-0.123028
Neodymium; Nd+  [Xe] 4f4 6s1
LDA LSD RLDA ScRLDA
Etot -9280.102736 -9280.207189 -9607.419538 -9601.626113
Ekin 9275.860111 9275.975780 10328.822145 10188.064688
Ecoul 3642.156724 3643.078190 3719.803023 3711.957564
Eenuc -21990.011439 -21991.022831 -23455.671103 -23301.830073
Exc -208.108131 -208.238327 -200.373603 -199.818292
1s -1509.915583 -1509.898634 -1583.823357 -1585.408073
-1509.898293
2s -236.829552 -236.812268 -256.597403 -256.955995
-236.810106
2p -224.567889 -224.550448 -243.055296 -230.098416
-224.549110 -224.146137
3s -51.376525 -51.382190 -55.851688 -55.929177
-51.330320
3p -46.006513 -46.010250 -50.016053 -47.427501
-45.962428 -46.239538
3d -35.969893 -35.967850 -35.995772 -35.558798
-35.932093 -35.175051
4s -10.216401 -10.253779 -11.263625 -11.278946
-10.142113
4p -8.183367 -8.220858 -9.055110 -8.485965
-8.109460 -8.230378
4d -4.592655 -4.630289 -4.582529 -4.501637
-4.519860 -4.436261
4f -0.394808 -0.429008 -0.303368 -0.295057
-0.332514 -0.288334
5s -1.550614 -1.572553 -1.705432 -1.707745
-1.512947
5p -1.013054 -1.031202 -1.112570 -1.034395
-0.981611 -1.000240
6s -0.294176 -0.305497 -0.309758 -0.309862
-0.274539