Published April 29, 2026
| Version v1.0
Dataset
Open
DORRUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of DORRUZ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2053229614020099 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.107 |
| E(S2) SA-CASSCF / eV | 5.092 |
| E(T1) SA-CASSCF / eV | 1.718 |
| E(T2) SA-CASSCF / eV | 3.539 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 1.416974067 |
| E(S1) SC-NEVPT2 / eV | 2.487 |
| E(S2) SC-NEVPT2 / eV | 3.763 |
| E(T1) SC-NEVPT2 / eV | 1.556 |
| E(T2) SC-NEVPT2 / eV | 3.46 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.691977241 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DORRUZ |
| SMILES | COC(=O)C1=C(C(=O)OC)C(=CC=C2C(=O)N(c3c(C)cc(C)cc3C)C(=C2C(=O)OC)C(=O)OC)C(=O)N1c1c(C)cc(C)cc1C |
| InChI | InChI=1S/C36H36N2O10/c1-17-13-19(3)27(20(4)14-17)37-29(35(43)47-9)25(33(41)45-7)23(31(37)39)11-12-24-26(34(42)46-8)30(36(44)48-10)38(32(24)40)28-21(5)15-18(2)16-22(28)6/h11-16H,1-10H3 |
| Molecular Formula | C36 H36 N2 O10 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DORRUZ&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* |