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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 | -75.4601708 | -75.8638301 | 0.4036593 | 0.0000000 | 75.8638301 | ||||||
cm-1 | 587.7 | 899.1 | -311.3 | ||||||||
eV | -2053.376 | 0.073 | -2053.303 | -2064.360 | 0.111 | -2064.248 | 10.984 | -0.039 | 10.946 | 0.000 | 2064.360 |