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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 | -2384.8687247 | -2385.2352590 | 0.3665343 | 0.0000000 | 2385.2352590 | ||||||
cm-1 | 195.8 | 174.1 | 21.7 | ||||||||
eV | -64895.578 | 0.024 | -64895.554 | -64905.552 | 0.022 | -64905.531 | 9.974 | 0.003 | 9.977 | 0.000 | 64905.552 |