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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 | -94.1887015 | -94.5475020 | 0.3588006 | 0.0000000 | 94.5475020 | ||||||
cm-1 | 7651.7 | 8444.8 | -793.0 | ||||||||
eV | -2563.005 | 0.949 | -2562.056 | -2572.768 | 1.047 | -2571.721 | 9.763 | -0.098 | 9.665 | 0.000 | 2572.768 |