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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 | -895.4721014 | -895.8327363 | 0.3606349 | 0.0000000 | 895.8327363 | ||||||
cm-1 | 3680.5 | 3198.8 | 481.7 | ||||||||
eV | -24367.035 | 0.456 | -24366.579 | -24376.848 | 0.397 | -24376.452 | 9.813 | 0.060 | 9.873 | 0.000 | 24376.848 |