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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 | -4798.4950664 | -4798.8337066 | 0.3386402 | 0.0000000 | 4798.8337066 | ||||||
cm-1 | 227.0 | 201.2 | 25.8 | ||||||||
eV | -130573.691 | 0.028 | -130573.663 | -130582.906 | 0.025 | -130582.881 | 9.215 | 0.003 | 9.218 | 0.000 | 130582.906 |