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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 | -203.4810717 | -203.8409687 | 0.3598970 | 0.0000000 | 203.8409687 | ||||||
cm-1 | 2127.4 | 1550.7 | 576.7 | ||||||||
eV | -5537.002 | 0.264 | -5536.738 | -5546.795 | 0.192 | -5546.603 | 9.793 | 0.072 | 9.865 | 0.000 | 5546.795 |