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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 | -129.8224636 | -130.1905520 | 0.3680884 | 0.0000000 | 130.1905520 | ||||||
cm-1 | 3010.7 | 3080.1 | -69.5 | ||||||||
eV | -3532.649 | 0.373 | -3532.276 | -3542.665 | 0.382 | -3542.283 | 10.016 | -0.009 | 10.008 | 0.000 | 3542.665 |