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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 | -29.0964656 | -29.3322984 | 0.2358328 | 0.0000000 | 29.3322984 | ||||||
cm-1 | 256.0 | 320.9 | -64.9 | ||||||||
eV | -791.755 | 0.032 | -791.723 | -798.172 | 0.040 | -798.133 | 6.417 | -0.008 | 6.409 | 0.000 | 798.172 |