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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 | -540.7377051 | -541.0756678 | 0.3379627 | 0.0000000 | 541.0756678 | ||||||
cm-1 | 1165.6 | 967.5 | 198.2 | ||||||||
eV | -14714.221 | 0.145 | -14714.077 | -14723.418 | 0.120 | -14723.298 | 9.196 | 0.025 | 9.221 | 0.000 | 14723.418 |