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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 | -598.3652047 | -598.6710197 | 0.3058149 | 0.0000000 | 598.6710197 | ||||||
cm-1 | 4051.8 | 3682.9 | 368.9 | ||||||||
eV | -16282.345 | 0.502 | -16281.843 | -16290.667 | 0.457 | -16290.210 | 8.322 | 0.046 | 8.367 | 0.000 | 16290.667 |