Published April 29, 2026
| Version v1.0
Dataset
Open
RULRUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of RULRUN. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2015.07.070 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.953 |
| E(S2) SA-CASSCF / eV | 5.524 |
| E(T1) SA-CASSCF / eV | 4.827 |
| E(T2) SA-CASSCF / eV | 4.841 |
| f(S1) SA-CASSCF | 5.88e-05 |
| f(S2) SA-CASSCF | 0.014074593 |
| E(S1) SC-NEVPT2 / eV | 3.095 |
| E(S2) SC-NEVPT2 / eV | 3.271 |
| E(T1) SC-NEVPT2 / eV | 3.098 |
| E(T2) SC-NEVPT2 / eV | 4.208 |
| f(S1) SC-NEVPT2 | 3.68e-05 |
| f(S2) SC-NEVPT2 | 0.0083339 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RULRUN |
| SMILES | CC(C)c1cccc(C(C)C)c1N1C(=C(C)N(C1=C)c1c(cccc1C(C)C)C(C)C)C |
| InChI | InChI=1S/C30H42N2/c1-18(2)25-14-12-15-26(19(3)4)29(25)31-22(9)23(10)32(24(31)11)30-27(20(5)6)16-13-17-28(30)21(7)8/h12-21H,11H2,1-10H3 |
| Molecular Formula | C30 H42 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RULRUN&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* |