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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 | -15.4776769 | -15.8919267 | 0.4142498 | 0.0000000 | 15.8919267 | ||||||
cm-1 | 1687.2 | 2846.7 | -1159.5 | ||||||||
eV | -421.169 | 0.209 | -420.960 | -432.441 | 0.353 | -432.088 | 11.272 | -0.144 | 11.129 | 0.000 | 432.441 |