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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 | -170.4864264 | -170.8743846 | 0.3879582 | 0.0000000 | 170.8743846 | ||||||
cm-1 | 10400.6 | 10756.8 | -356.1 | ||||||||
eV | -4639.172 | 1.290 | -4637.882 | -4649.728 | 1.334 | -4648.395 | 10.557 | -0.044 | 10.513 | 0.000 | 4649.728 |