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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 | -204.7154625 | -205.0838853 | 0.3684229 | 0.0000000 | 205.0838853 | ||||||
cm-1 | 2483.5 | 1857.9 | 625.6 | ||||||||
eV | -5570.591 | 0.308 | -5570.283 | -5580.616 | 0.230 | -5580.386 | 10.025 | 0.078 | 10.103 | 0.000 | 5580.616 |