Published April 29, 2026
| Version v1.0
Dataset
Open
SORZUV
Description
Excited state energies, ORCA output file and optimised ground state geometry of SORZUV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.200801099 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.685 |
| E(S2) SA-CASSCF / eV | 4.754 |
| E(T1) SA-CASSCF / eV | 2.738 |
| E(T2) SA-CASSCF / eV | 3.31 |
| f(S1) SA-CASSCF | 0.024872188 |
| f(S2) SA-CASSCF | 1.38222637 |
| E(S1) SC-NEVPT2 / eV | 2.838 |
| E(S2) SC-NEVPT2 / eV | 3.489 |
| E(T1) SC-NEVPT2 / eV | 2.309 |
| E(T2) SC-NEVPT2 / eV | 2.626 |
| f(S1) SC-NEVPT2 | 0.019154737 |
| f(S2) SC-NEVPT2 | 1.014442675 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SORZUV |
| SMILES | CN(C)c1ccc(cc1)C=C1C=CC=C1C(c1ccc(cc1)N1CCOCC1)c1ccc(cc1)N1CCOCC1 |
| InChI | InChI=1S/C35H39N3O2/c1-36(2)31-12-6-27(7-13-31)26-30-4-3-5-34(30)35(28-8-14-32(15-9-28)37-18-22-39-23-19-37)29-10-16-33(17-11-29)38-20-24-40-25-21-38/h3-17,26,35H,18-25H2,1-2H3 |
| Molecular Formula | C35 H39 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SORZUV&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* |