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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 | -2637.0180669 | -2637.3727797 | 0.3547128 | 0.0000000 | 2637.3727797 | ||||||
cm-1 | 2412.1 | 2469.9 | -57.8 | ||||||||
eV | -71756.911 | 0.299 | -71756.612 | -71766.563 | 0.306 | -71766.257 | 9.652 | -0.007 | 9.645 | 0.000 | 71766.563 |