Published April 29, 2026
| Version v1.0
Dataset
Open
RUPMIZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUPMIZ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1073/pnas.0710341105 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.045 |
| E(S2) SA-CASSCF / eV | 5.079 |
| E(T1) SA-CASSCF / eV | 2.343 |
| E(T2) SA-CASSCF / eV | 3.927 |
| f(S1) SA-CASSCF | 0.233322163 |
| f(S2) SA-CASSCF | 0.028668577 |
| E(S1) SC-NEVPT2 / eV | 3.032 |
| E(S2) SC-NEVPT2 / eV | 4.059 |
| E(T1) SC-NEVPT2 / eV | 2.246 |
| E(T2) SC-NEVPT2 / eV | 3.845 |
| f(S1) SC-NEVPT2 | 0.17488239 |
| f(S2) SC-NEVPT2 | 0.022909967 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUPMIZ |
| SMILES | Oc1ccc2ccc3OC4=CC(=O)C=CC4=C(c4ccccc4)c3c2c1 |
| InChI | InChI=1S/C23H14O3/c24-16-8-6-14-7-11-20-23(19(14)12-16)22(15-4-2-1-3-5-15)18-10-9-17(25)13-21(18)26-20/h1-13,24H |
| Molecular Formula | C23 H14 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUPMIZ&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* |