Published April 29, 2026
| Version v1.0
Dataset
Open
RUDPIR
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUDPIR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(36.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201408597 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.536 |
| E(S2) SA-CASSCF / eV | 5.566 |
| E(T1) SA-CASSCF / eV | 3.191 |
| E(T2) SA-CASSCF / eV | 3.917 |
| f(S1) SA-CASSCF | 0.001145831 |
| f(S2) SA-CASSCF | 0.581904964 |
| E(S1) SC-NEVPT2 / eV | 4.184 |
| E(S2) SC-NEVPT2 / eV | 4.253 |
| E(T1) SC-NEVPT2 / eV | 3.065 |
| E(T2) SC-NEVPT2 / eV | 3.698 |
| f(S1) SC-NEVPT2 | 0.001056875 |
| f(S2) SC-NEVPT2 | 0.444634318 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUDPIR |
| SMILES | COc1ccc(C=CN=NN(C(C)C)C(C)C)cc1 |
| InChI | InChI=1S/C15H23N3O/c1-12(2)18(13(3)4)17-16-11-10-14-6-8-15(19-5)9-7-14/h6-13H,1-5H3 |
| Molecular Formula | C15 H23 N3 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUDPIR&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* |