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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 | -2864.7255772 | -2864.9920306 | 0.2664535 | 0.0000000 | 2864.9920306 | ||||||
cm-1 | 249.1 | 194.4 | 54.7 | ||||||||
eV | -77953.147 | 0.031 | -77953.116 | -77960.398 | 0.024 | -77960.374 | 7.251 | 0.007 | 7.257 | 0.000 | 77960.398 |