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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 | -115.3125244 | -115.7101822 | 0.3976578 | 0.0000000 | 115.7101822 | ||||||
cm-1 | 9843.2 | 10752.2 | -909.0 | ||||||||
eV | -3137.813 | 1.220 | -3136.593 | -3148.634 | 1.333 | -3147.301 | 10.821 | -0.113 | 10.708 | 0.000 | 3148.634 |