Published April 29, 2026
| Version v1.0
Dataset
Open
DOZLEJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of DOZLEJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/BF01142780 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.801 |
| E(S2) SA-CASSCF / eV | 6.998 |
| E(T1) SA-CASSCF / eV | 6.58 |
| E(T2) SA-CASSCF / eV | 6.691 |
| f(S1) SA-CASSCF | 0.05915458 |
| f(S2) SA-CASSCF | 0.179939899 |
| E(S1) SC-NEVPT2 / eV | 8.405 |
| E(S2) SC-NEVPT2 / eV | 8.559 |
| E(T1) SC-NEVPT2 / eV | 8.174 |
| E(T2) SC-NEVPT2 / eV | 8.365 |
| f(S1) SC-NEVPT2 | 0.073100607 |
| f(S2) SC-NEVPT2 | 0.220069022 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DOZLEJ |
| SMILES | OP(O)(=O)CNH+ (CP(O)(=O)O- )C1CCCCC1 |
| InChI | InChI=1S/C8H19NO6P2/c10-16(11,12)6-9(7-17(13,14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15) |
| Molecular Formula | C8 H19 N1 O6 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DOZLEJ&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* |