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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 | -895.2226190 | -895.5708961 | 0.3482771 | 0.0000000 | 895.5708961 | ||||||
cm-1 | 3711.1 | 3252.4 | 458.8 | ||||||||
eV | -24360.246 | 0.460 | -24359.786 | -24369.723 | 0.403 | -24369.320 | 9.477 | 0.057 | 9.534 | 0.000 | 24369.723 |