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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 | -832.6579037 | -832.9784135 | 0.3205098 | 0.0000000 | 832.9784135 | ||||||
cm-1 | 1142.7 | 1457.0 | -314.3 | ||||||||
eV | -22657.774 | 0.142 | -22657.632 | -22666.495 | 0.181 | -22666.315 | 8.722 | -0.039 | 8.683 | 0.000 | 22666.495 |