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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 | -200.3862017 | -200.6475779 | 0.2613762 | 0.0000000 | 200.6475779 | ||||||
cm-1 | 815.5 | 698.8 | 116.7 | ||||||||
eV | -5452.786 | 0.101 | -5452.685 | -5459.898 | 0.087 | -5459.812 | 7.112 | 0.014 | 7.127 | 0.000 | 5459.898 |