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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 | -139.2862867 | -139.7339052 | 0.4476185 | 0.0000000 | 139.7339052 | ||||||
cm-1 | 7010.0 | 8287.5 | -1277.5 | ||||||||
eV | -3790.173 | 0.869 | -3789.303 | -3802.353 | 1.028 | -3801.325 | 12.180 | -0.158 | 12.022 | 0.000 | 3802.353 |