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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 | -93.3922846 | -93.7161947 | 0.3239102 | 0.0000000 | 93.7161947 | ||||||
cm-1 | 7731.5 | 8389.6 | -658.1 | ||||||||
eV | -2541.333 | 0.959 | -2540.375 | -2550.147 | 1.040 | -2549.107 | 8.814 | -0.082 | 8.732 | 0.000 | 2550.147 |