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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 | -184.1976152 | -184.6680909 | 0.4704756 | 0.0000000 | 184.6680909 | ||||||
cm-1 | 1949.2 | 2407.6 | -458.4 | ||||||||
eV | -5012.272 | 0.242 | -5012.030 | -5025.074 | 0.299 | -5024.776 | 12.802 | -0.057 | 12.745 | 0.000 | 5025.074 |