Published April 29, 2026
| Version v1.0
Dataset
Open
REZSUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of REZSUN. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201710523 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.779 |
| E(S2) SA-CASSCF / eV | 6.165 |
| E(T1) SA-CASSCF / eV | 3.769 |
| E(T2) SA-CASSCF / eV | 4.558 |
| f(S1) SA-CASSCF | 0.00407857 |
| f(S2) SA-CASSCF | 0.057712749 |
| E(S1) SC-NEVPT2 / eV | 3.171 |
| E(S2) SC-NEVPT2 / eV | 4.197 |
| E(T1) SC-NEVPT2 / eV | 3.283 |
| E(T2) SC-NEVPT2 / eV | 3.838 |
| f(S1) SC-NEVPT2 | 0.002706413 |
| f(S2) SC-NEVPT2 | 0.039294054 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | REZSUN |
| SMILES | COC(=O)C1=C(C2C1CCN2c1ccccc1)C(=O)OC |
| InChI | InChI=1S/C16H17NO4/c1-20-15(18)12-11-8-9-17(10-6-4-3-5-7-10)14(11)13(12)16(19)21-2/h3-7,11,14H,8-9H2,1-2H3 |
| Molecular Formula | C16 H17 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=REZSUN&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* |