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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 | -890.0931461 | -890.4624120 | 0.3692659 | 0.0000000 | 890.4624120 | ||||||
cm-1 | 3302.6 | 3097.2 | 205.4 | ||||||||
eV | -24220.666 | 0.409 | -24220.257 | -24230.715 | 0.384 | -24230.331 | 10.048 | 0.025 | 10.074 | 0.000 | 24230.715 |