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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 | -882.9053721 | -883.0812647 | 0.1758926 | 0.0000000 | 883.0812647 | ||||||
cm-1 | 2507.3 | 4176.1 | -1668.8 | ||||||||
eV | -24025.077 | 0.311 | -24024.766 | -24029.863 | 0.518 | -24029.346 | 4.786 | -0.207 | 4.579 | 0.000 | 24029.863 |