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 | -154.0409139 | -154.5017375 | 0.4608236 | 0.0000000 | 154.5017375 | ||||||
cm-1 | 765.3 | 549.2 | 216.1 | ||||||||
eV | -4191.666 | 0.095 | -4191.572 | -4204.206 | 0.068 | -4204.138 | 12.540 | 0.027 | 12.566 | 0.000 | 4204.206 |