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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 | -94.1819581 | -94.5460721 | 0.3641141 | 0.0000000 | 94.5460721 | ||||||
cm-1 | 7965.9 | 8769.6 | -803.7 | ||||||||
eV | -2562.821 | 0.988 | -2561.834 | -2572.729 | 1.087 | -2571.642 | 9.908 | -0.100 | 9.808 | 0.000 | 2572.729 |