Published April 29, 2026
| Version v1.0
Dataset
Open
XASQIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of XASQIU. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.chemmater.6b04405 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.129 |
| E(S2) SA-CASSCF / eV | 3.995 |
| E(T1) SA-CASSCF / eV | 1.585 |
| E(T2) SA-CASSCF / eV | 2.15 |
| f(S1) SA-CASSCF | 1.6e-08 |
| f(S2) SA-CASSCF | 1.71939459 |
| E(S1) SC-NEVPT2 / eV | 1.864 |
| E(S2) SC-NEVPT2 / eV | 2.603 |
| E(T1) SC-NEVPT2 / eV | 1.348 |
| E(T2) SC-NEVPT2 / eV | 2.043 |
| f(S1) SC-NEVPT2 | 1.3e-08 |
| f(S2) SC-NEVPT2 | 0.802285411 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XASQIU |
| SMILES | CCCCC(CC)CN1C(=O)C(C2=C1C=CS2)=C1C(=O)Oc2cc3c(OC(=O)C3=C3C(=O)N(CC(CC)CCCC)C4=C3SC=C4)cc12 |
| InChI | InChI=1S/C38H40N2O6S2/c1-5-9-11-21(7-3)19-39-25-13-15-47-33(25)31(35(39)41)29-23-17-28-24(18-27(23)45-37(29)43)30(38(44)46-28)32-34-26(14-16-48-34)40(36(32)42)20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3 |
| Molecular Formula | C38 H40 N2 O6 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XASQIU&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* |