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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 | -895.4361619 | -895.8131306 | 0.3769687 | 0.0000000 | 895.8131306 | ||||||
cm-1 | 3685.0 | 3180.8 | 504.2 | ||||||||
eV | -24366.057 | 0.457 | -24365.600 | -24376.315 | 0.394 | -24375.921 | 10.258 | 0.063 | 10.320 | 0.000 | 24376.315 |