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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 | -205.3928867 | -205.7918015 | 0.3989148 | 0.0000000 | 205.7918015 | ||||||
cm-1 | 4355.1 | 4266.7 | 88.4 | ||||||||
eV | -5589.025 | 0.540 | -5588.485 | -5599.880 | 0.529 | -5599.351 | 10.855 | 0.011 | 10.866 | 0.000 | 5599.880 |