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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 | -353.1966514 | -353.6481557 | 0.4515043 | 0.0000000 | 353.6481557 | ||||||
cm-1 | 2589.5 | 2298.4 | 291.1 | ||||||||
eV | -9610.970 | 0.321 | -9610.649 | -9623.256 | 0.285 | -9622.971 | 12.286 | 0.036 | 12.322 | 0.000 | 9623.256 |