Published April 29, 2026
| Version v1.0
Dataset
Open
WEPMAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of WEPMAG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(44.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806034568 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.722 |
| E(S2) SA-CASSCF / eV | 5.896 |
| E(T1) SA-CASSCF / eV | 3.158 |
| E(T2) SA-CASSCF / eV | 4.486 |
| f(S1) SA-CASSCF | 0.568225122 |
| f(S2) SA-CASSCF | 0.674577878 |
| E(S1) SC-NEVPT2 / eV | 3.62 |
| E(S2) SC-NEVPT2 / eV | 4.336 |
| E(T1) SC-NEVPT2 / eV | 2.669 |
| E(T2) SC-NEVPT2 / eV | 4.042 |
| f(S1) SC-NEVPT2 | 0.435518341 |
| f(S2) SC-NEVPT2 | 0.496135239 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WEPMAG |
| SMILES | COc1cc(OC)c(C=CC(=O)c2ccc(cc2)N(=O)=O)cc1OC |
| InChI | InChI=1S/C18H17NO6/c1-23-16-11-18(25-3)17(24-2)10-13(16)6-9-15(20)12-4-7-14(8-5-12)19(21)22/h4-11H,1-3H3 |
| Molecular Formula | C18 H17 N1 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WEPMAG&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* |