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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 | -5091.0506714 | -5091.3521233 | 0.3014519 | 0.0000000 | 5091.3521233 | ||||||
cm-1 | 193.9 | 194.1 | -0.2 | ||||||||
eV | -138534.534 | 0.024 | -138534.510 | -138542.737 | 0.024 | -138542.713 | 8.203 | -0.000 | 8.203 | 0.000 | 138542.737 |