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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 | -35.7301118 | -36.0383896 | 0.3082777 | 0.0000000 | 36.0383896 | ||||||
cm-1 | 3683.8 | 3306.0 | 377.7 | ||||||||
eV | -972.266 | 0.457 | -971.809 | -980.654 | 0.410 | -980.245 | 8.389 | 0.047 | 8.435 | 0.000 | 980.654 |