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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 | -896.5521923 | -896.9133848 | 0.3611926 | 0.0000000 | 896.9133848 | ||||||
cm-1 | 3793.4 | 3203.6 | 589.8 | ||||||||
eV | -24396.426 | 0.470 | -24395.956 | -24406.254 | 0.397 | -24405.857 | 9.829 | 0.073 | 9.902 | 0.000 | 24406.254 |