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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 | -2074.7082247 | -2075.0139293 | 0.3057047 | 0.0000000 | 2075.0139293 | ||||||
cm-1 | 953.8 | 907.6 | 46.1 | ||||||||
eV | -56455.682 | 0.118 | -56455.564 | -56464.001 | 0.113 | -56463.888 | 8.319 | 0.006 | 8.324 | 0.000 | 56464.001 |