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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 | -74.5831364 | -74.9223687 | 0.3392323 | 0.0000000 | 74.9223687 | ||||||
cm-1 | 533.0 | 900.4 | -367.4 | ||||||||
eV | -2029.510 | 0.066 | -2029.444 | -2038.741 | 0.112 | -2038.630 | 9.231 | -0.046 | 9.185 | 0.000 | 2038.741 |