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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 | -326.9747541 | -327.3641068 | 0.3893528 | 0.0000000 | 327.3641068 | ||||||
cm-1 | 451.5 | 484.1 | -32.5 | ||||||||
eV | -8897.436 | 0.056 | -8897.380 | -8908.030 | 0.060 | -8907.970 | 10.595 | -0.004 | 10.591 | 0.000 | 8908.030 |