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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 | -75.3347556 | -75.7194200 | 0.3846644 | 0.0000000 | 75.7194200 | ||||||
cm-1 | 658.1 | 925.3 | -267.2 | ||||||||
eV | -2049.963 | 0.082 | -2049.881 | -2060.430 | 0.115 | -2060.315 | 10.467 | -0.033 | 10.434 | 0.000 | 2060.430 |