Published April 29, 2026
| Version v1.0
Dataset
Open
NAYRUB
Description
Excited state energies, ORCA output file and optimised ground state geometry of NAYRUB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(59.3 MB)
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md5:18de5c19a0c438074328df461336ec93
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11176-005-0266-2 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.952 |
| E(S2) SA-CASSCF / eV | 6.385 |
| E(T1) SA-CASSCF / eV | 4.271 |
| E(T2) SA-CASSCF / eV | 4.544 |
| f(S1) SA-CASSCF | 0.03028114 |
| f(S2) SA-CASSCF | 0.013108305 |
| E(S1) SC-NEVPT2 / eV | 3.772 |
| E(S2) SC-NEVPT2 / eV | 5.562 |
| E(T1) SC-NEVPT2 / eV | 4.347 |
| E(T2) SC-NEVPT2 / eV | 4.349 |
| f(S1) SC-NEVPT2 | 0.028299921 |
| f(S2) SC-NEVPT2 | 0.007743196 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NAYRUB |
| SMILES | N=C1N2N=CN=C2N=CC1=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C23H18N5P/c24-22-21(16-25-23-26-17-27-28(22)23)29(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17,24H |
| Molecular Formula | C23 H18 N5 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NAYRUB&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* |