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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 | -55.1273126 | -55.5567685 | 0.4294560 | 0.0000000 | 55.5567685 | ||||||
cm-1 | 3519.3 | 3984.9 | -465.7 | ||||||||
eV | -1500.090 | 0.436 | -1499.654 | -1511.777 | 0.494 | -1511.282 | 11.686 | -0.058 | 11.628 | 0.000 | 1511.777 |