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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 | -946.8808123 | -947.1393124 | 0.2585001 | 0.0000000 | 947.1393124 | ||||||
cm-1 | 3433.3 | 3344.9 | 88.4 | ||||||||
eV | -25765.937 | 0.426 | -25765.512 | -25772.971 | 0.415 | -25772.557 | 7.034 | 0.011 | 7.045 | 0.000 | 25772.971 |