Published April 29, 2026
| Version v1.0
Dataset
Open
YUZJEJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of YUZJEJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(33.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/znb-2010-0504 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 7.559 |
| E(S2) SA-CASSCF / eV | 7.649 |
| E(T1) SA-CASSCF / eV | 7.048 |
| E(T2) SA-CASSCF / eV | 7.068 |
| f(S1) SA-CASSCF | 0.048591558 |
| f(S2) SA-CASSCF | 0.068727015 |
| E(S1) SC-NEVPT2 / eV | 8.443 |
| E(S2) SC-NEVPT2 / eV | 8.446 |
| E(T1) SC-NEVPT2 / eV | 8.071 |
| E(T2) SC-NEVPT2 / eV | 8.128 |
| f(S1) SC-NEVPT2 | 0.054292745 |
| f(S2) SC-NEVPT2 | 0.075858791 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YUZJEJ |
| SMILES | CP(C)(=O)CCCNH+ (CP(O)(O)=O)CP(O)(=O)O- |
| InChI | InChI=1S/C7H20NO7P3/c1-16(2,9)5-3-4-8(6-17(10,11)12)7-18(13,14)15/h3-7H2,1-2H3,(H2,10,11,12)(H2,13,14,15) |
| Molecular Formula | C7 H20 N1 O7 P3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YUZJEJ&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |