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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -75.2970141 | -75.6959543 | 0.3989402 | 0.0000000 | 75.6959543 | ||||||
cm-1 | 660.6 | 900.4 | -239.8 | ||||||||
eV | -2048.936 | 0.082 | -2048.854 | -2059.792 | 0.112 | -2059.680 | 10.856 | -0.030 | 10.826 | 0.000 | 2059.792 |