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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 | -94.1750756 | -94.5303508 | 0.3552751 | 0.0000000 | 94.5303508 | ||||||
cm-1 | 8082.9 | 8876.8 | -793.9 | ||||||||
eV | -2562.634 | 1.002 | -2561.632 | -2572.302 | 1.101 | -2571.201 | 9.668 | -0.098 | 9.569 | 0.000 | 2572.302 |