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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 | -129.4762585 | -129.8242018 | 0.3479433 | 0.0000000 | 129.8242018 | ||||||
cm-1 | 3004.1 | 3197.7 | -193.5 | ||||||||
eV | -3523.228 | 0.372 | -3522.856 | -3532.696 | 0.396 | -3532.300 | 9.468 | -0.024 | 9.444 | 0.000 | 3532.696 |