Published April 29, 2026
| Version v1.0
Dataset
Open
XEYRUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of XEYRUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(63.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201205878 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.972 |
| E(S2) SA-CASSCF / eV | 4.174 |
| E(T1) SA-CASSCF / eV | 3.944 |
| E(T2) SA-CASSCF / eV | 4.141 |
| f(S1) SA-CASSCF | 0.014964445 |
| f(S2) SA-CASSCF | 0.002625618 |
| E(S1) SC-NEVPT2 / eV | 3.514 |
| E(S2) SC-NEVPT2 / eV | 3.945 |
| E(T1) SC-NEVPT2 / eV | 3.512 |
| E(T2) SC-NEVPT2 / eV | 3.926 |
| f(S1) SC-NEVPT2 | 0.013238965 |
| f(S2) SC-NEVPT2 | 0.002481572 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XEYRUQ |
| SMILES | COC=C1N(C=CN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C |
| InChI | InChI=1S/C23H28N2O/c1-15-10-17(3)22(18(4)11-15)24-8-9-25(21(24)14-26-7)23-19(5)12-16(2)13-20(23)6/h8-14H,1-7H3 |
| Molecular Formula | C23 H28 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEYRUQ&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* |