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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 | -138.3748171 | -138.6893296 | 0.3145126 | 0.0000000 | 138.6893296 | ||||||
cm-1 | 5746.2 | 5290.2 | 455.9 | ||||||||
eV | -3765.370 | 0.712 | -3764.658 | -3773.929 | 0.656 | -3773.273 | 8.558 | 0.057 | 8.615 | 0.000 | 3773.929 |