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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 | -130.0769270 | -130.4422266 | 0.3652996 | 0.0000000 | 130.4422266 | ||||||
cm-1 | 2904.8 | 2964.6 | -59.7 | ||||||||
eV | -3539.573 | 0.360 | -3539.213 | -3549.513 | 0.368 | -3549.146 | 9.940 | -0.007 | 9.933 | 0.000 | 3549.513 |