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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 | -497.2803519 | -497.5949443 | 0.3145924 | 0.0000000 | 497.5949443 | ||||||
cm-1 | 549.1 | 421.5 | 127.7 | ||||||||
eV | -13531.687 | 0.068 | -13531.618 | -13540.247 | 0.052 | -13540.195 | 8.560 | 0.016 | 8.576 | 0.000 | 13540.247 |