Published April 29, 2026
| Version v1.0
Dataset
Open
FUVREV
Description
Excited state energies, ORCA output file and optimised ground state geometry of FUVREV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201303775 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.419 |
| E(S2) SA-CASSCF / eV | 5.499 |
| E(T1) SA-CASSCF / eV | 2.598 |
| E(T2) SA-CASSCF / eV | 3.554 |
| f(S1) SA-CASSCF | 0.336672599 |
| f(S2) SA-CASSCF | 0.703514795 |
| E(S1) SC-NEVPT2 / eV | 2.739 |
| E(S2) SC-NEVPT2 / eV | 3.951 |
| E(T1) SC-NEVPT2 / eV | 2.169 |
| E(T2) SC-NEVPT2 / eV | 3.122 |
| f(S1) SC-NEVPT2 | 0.208675966 |
| f(S2) SC-NEVPT2 | 0.505443143 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FUVREV |
| SMILES | COC(=O)c1ccc2N=C3C(=C(C(=O)C(=C3C(C)(C)C)Oc3cc(Br)ccc3N(=O)=O)C(C)(C)C)Oc2c1 |
| InChI | InChI=1S/C28H27BrN2O7/c1-27(2,3)20-22-24(37-18-12-14(26(33)36-7)8-10-16(18)30-22)21(28(4,5)6)23(32)25(20)38-19-13-15(29)9-11-17(19)31(34)35/h8-13H,1-7H3 |
| Molecular Formula | C28 H27 Br1 N2 O7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FUVREV&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* |