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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 | -2225.8319446 | -2226.1823678 | 0.3504232 | 0.0000000 | 2226.1823678 | ||||||
cm-1 | 1077.7 | 1057.9 | 19.8 | ||||||||
eV | -60567.967 | 0.134 | -60567.834 | -60577.503 | 0.131 | -60577.372 | 9.535 | 0.002 | 9.538 | 0.000 | 60577.503 |