Published April 29, 2026
| Version v1.0
Dataset
Open
RILTIS
Description
Excited state energies, ORCA output file and optimised ground state geometry of RILTIS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jacs.8b02283 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.724 |
| E(S2) SA-CASSCF / eV | 6.616 |
| E(T1) SA-CASSCF / eV | 3.786 |
| E(T2) SA-CASSCF / eV | 4.192 |
| f(S1) SA-CASSCF | 1.251711881 |
| f(S2) SA-CASSCF | 0.183473766 |
| E(S1) SC-NEVPT2 / eV | 3.804 |
| E(S2) SC-NEVPT2 / eV | 4.57 |
| E(T1) SC-NEVPT2 / eV | 3.149 |
| E(T2) SC-NEVPT2 / eV | 3.989 |
| f(S1) SC-NEVPT2 | 0.831979563 |
| f(S2) SC-NEVPT2 | 0.12673258 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RILTIS |
| SMILES | COC1C(OC(=O)C2=CC=C(C)N2)C(O)C(Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C |
| InChI | InChI=1S/C36H40N2O11/c1-17(2)8-10-20-16-21(11-14-24(20)39)32(42)38-26-27(40)22-12-15-25(19(4)29(22)47-34(26)44)46-35-28(41)30(31(45-7)36(5,6)49-35)48-33(43)23-13-9-18(3)37-23/h8-9,11-16,28,30-31,35,37,39-41H,10H2,1-7H3,(H,38,42) |
| Molecular Formula | C36 H40 N2 O11 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RILTIS&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* |