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Table A.6
Level energies and TEC as used in the final AUTOSTRUCTURE calculation for Fe III.
| Configuration | Term | J | Energy (cm-1) | Energy (cm-1) | TEC (cm-1) |
| expa | AUTOS this work | ||||
|
|
|||||
| 3d6 | 5D | 4 | 0.00 | 0.00 | |
| 3 | 435.80 | 507.10 | |||
| 2 | 738.55 | 862.97 | |||
| 1 | 932.06 | 1091.89 | |||
| 0 | 1027.00 | 1204.04 | |||
| 3d6 | 3P2 | 2 | 19 404.19 | 23 647.18 | –4737 |
| 1 | 20 687.78 | 25 059.72 | |||
| 0 | 21 207.76 | 25 649.67 | |||
| 3d6 | 3H | 6 | 20 051.10 | 23 394.24 | –3802 |
| 5 | 20 300.32 | 23 698.76 | |||
| 4 | 20 481.58 | 23 931.40 | |||
| 3d6 | 3F2 | 4 | 21 461.67 | 25 801.21 | –4791 |
| 3 | 21 699.44 | 26 073.14 | |||
| 2 | 21 856.76 | 26 252.78 | |||
| 3d6 | 3G | 5 | 24 558.25 | 29 192.43 | –5133 |
| 4 | 24 940.95 | 29 644.65 | |||
| 3 | 25 142.00 | 29 894.20 | |||
| 3d5(6S)4s | 7S | 3 | 30 089.42 | 30 029.61 | –366 |
| 3d6 | 1I | 6 | 30 355.52 | 35 454.70 | –5534 |
| 3d6 | 3D | 2 | 30 715.68 | 37 203.58 | –6915 |
| 1 | 30 725.34 | 37 219.16 | |||
| 3 | 30 857.32 | 37 341.52 | |||
| 3d6 | 1G2 | 4 | 30 886.01 | 37 173.51 | –6742 |
| 3d6 | 1S2 | 0 | 34 811.74 | 43 025.47 | –8668 |
| 3d6 | 1D2 | 2 | 35 802.99 | 42 863.72 | –7500 |
| 3d5(6S)4s | 5S | 2 | 41 000.09 | 42 950.74 | –2376 |
| 3d6 | 1F | 3 | 42 896.90 | 51 453.84 | –8975 |
| 3d6 | 3P1 | 0 | 49 149.27 | 60 520.89 | –11 839 |
| 1 | 49 576.82 | 60 964.56 | |||
| 2 | 50 411.69 | 61 828.63 | |||
| 3d6 | 3F1 | 2 | 50 184.65 | 61 680.59 | –11 882 |
| 4 | 50 275.84 | 61 681.47 | |||
| 3 | 50 294.89 | 61 742.81 | |||
| 3d6 | 1G1 | 4 | 57 221.01 | 69 422.01 | –12 637 |
| 3d5(4G)4s | 5G | 6 | 63 425.49 | 68 373.14 | –5395 |
| 5 | 63 466.67 | 68 421.76 | |||
| 4 | 63 487.08 | 68 450.62 | |||
| 3 | 63 494.38 | 68 466.20 | |||
| 2 | 63 494.58 | 68 473.44 | |||
| 3d5(4P)4s | 5P | 3 | 66 464.80 | 73 367.40 | –7365 |
| 2 | 66 523.02 | 73 432.03 | |||
| 1 | 66 591.78 | 73 514.33 | |||
| 3d5(4D)4s | 5D | 4 | 69 695.89 | 76 285.20 | –7040 |
| 0 | 69 747.69 | 76 369.37 | |||
| 1 | 69 788.23 | 76 412.83 | |||
| 3 | 69 836.89 | 76 453.43 | |||
| 2 | 69 837.89 | 76 463.09 | |||
| 3d5(4G)4s | 3G | 5 | 70 694.17 | 76 977.86 | –6742 |
| 3 | 70 725.22 | 77 054.02 | |||
| 4 | 70 728.93 | 77 034.71 | |||
| 3d5(4P)4s | 3P | 2 | 73 727.79 | 81 960.38 | –8711 |
| 1 | 73 849.13 | 82 093.60 | |||
| 0 | 73 936.03 | 82 194.55 | |||
| 3d5(4D)4s | 3D | 3 | 76 956.76 | 84 898.92 | –8401 |
| 1 | 77 075.39 | 85 060.78 | |||
| 2 | 77 102.41 | 85 079.33 | |||
| 3d6 | 1D | 2 | 77 044.53 | 94 090.72 | –17 060 |
| 3d5(2I)4s | 3I | 7 | 79 840.19 | 86 694.22 | –7300 |
| 6 | 79 844.83 | 86 706.95 | |||
| 5 | 79 860.50 | 86 725.28 | |||
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