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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 | -130.0261879 | -130.3984557 | 0.3722678 | 0.0000000 | 130.3984557 | ||||||
cm-1 | 2945.2 | 2961.5 | -16.3 | ||||||||
eV | -3538.193 | 0.365 | -3537.827 | -3548.322 | 0.367 | -3547.955 | 10.130 | -0.002 | 10.128 | 0.000 | 3548.322 |