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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 | -242.7915590 | -243.0396883 | 0.2481293 | 0.0000000 | 243.0396883 | ||||||
cm-1 | 2512.3 | 2137.3 | 375.1 | ||||||||
eV | -6606.694 | 0.311 | -6606.383 | -6613.446 | 0.265 | -6613.181 | 6.752 | 0.047 | 6.798 | 0.000 | 6613.446 |