Published April 29, 2026
| Version v1.0
Dataset
Open
QURWIL
Description
Excited state energies, ORCA output file and optimised ground state geometry of QURWIL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/zaac.201500569 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.173 |
| E(S2) SA-CASSCF / eV | 6.264 |
| E(T1) SA-CASSCF / eV | 4.811 |
| E(T2) SA-CASSCF / eV | 4.907 |
| f(S1) SA-CASSCF | 0.006411411 |
| f(S2) SA-CASSCF | 0.005307201 |
| E(S1) SC-NEVPT2 / eV | 3.452 |
| E(S2) SC-NEVPT2 / eV | 3.569 |
| E(T1) SC-NEVPT2 / eV | 4.417 |
| E(T2) SC-NEVPT2 / eV | 4.483 |
| f(S1) SC-NEVPT2 | 0.003585407 |
| f(S2) SC-NEVPT2 | 0.003024061 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QURWIL |
| SMILES | CC(C)c1cccc(C(C)C)c1N1C(=C(C)N(C)C1=NCCN=C1N(C)C(=C(C)N1c1c(cccc1C(C)C)C(C)C)C)C |
| InChI | InChI=1S/C38H56N6/c1-23(2)31-17-15-18-32(24(3)4)35(31)43-29(11)27(9)41(13)37(43)39-21-22-40-38-42(14)28(10)30(12)44(38)36-33(25(5)6)19-16-20-34(36)26(7)8/h15-20,23-26H,21-22H2,1-14H3 |
| Molecular Formula | C38 H56 N6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QURWIL&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* |