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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 | -131.3581066 | -131.6806347 | 0.3225281 | 0.0000000 | 131.6806347 | ||||||
cm-1 | 8392.2 | 8555.7 | -163.6 | ||||||||
eV | -3574.436 | 1.040 | -3573.395 | -3583.212 | 1.061 | -3582.152 | 8.776 | -0.020 | 8.756 | 0.000 | 3583.212 |