Published April 29, 2026
| Version v1.0
Dataset
Open
RALCIR
Description
Excited state energies, ORCA output file and optimised ground state geometry of RALCIR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(64.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc8z25g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.075 |
| E(S2) SA-CASSCF / eV | 4.728 |
| E(T1) SA-CASSCF / eV | 2.532 |
| E(T2) SA-CASSCF / eV | 2.909 |
| f(S1) SA-CASSCF | 0.000110992 |
| f(S2) SA-CASSCF | 1.350341735 |
| E(S1) SC-NEVPT2 / eV | 2.906 |
| E(S2) SC-NEVPT2 / eV | 3.135 |
| E(T1) SC-NEVPT2 / eV | 2.155 |
| E(T2) SC-NEVPT2 / eV | 2.776 |
| f(S1) SC-NEVPT2 | 0.000104916 |
| f(S2) SC-NEVPT2 | 0.895359184 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RALCIR |
| SMILES | CN(C)c1ccc(cc1)C=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C |
| InChI | InChI=1S/C23H31NO/c1-22(2,3)19-14-17(15-20(21(19)25)23(4,5)6)13-16-9-11-18(12-10-16)24(7)8/h9-15H,1-8H3 |
| Molecular Formula | C23 H31 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RALCIR&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* |