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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 | -2647.3997417 | -2647.7719457 | 0.3722040 | 0.0000000 | 2647.7719457 | ||||||
cm-1 | 427.0 | 346.1 | 80.9 | ||||||||
eV | -72039.411 | 0.053 | -72039.358 | -72049.539 | 0.043 | -72049.496 | 10.128 | 0.010 | 10.138 | 0.000 | 72049.539 |