Published April 29, 2026
| Version v1.0
Dataset
Open
PUYDAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of PUYDAP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(67.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-10-11984 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.079 |
| E(S2) SA-CASSCF / eV | 6.682 |
| E(T1) SA-CASSCF / eV | 2.787 |
| E(T2) SA-CASSCF / eV | 3.894 |
| f(S1) SA-CASSCF | 1.058748555 |
| f(S2) SA-CASSCF | 2.08e-05 |
| E(S1) SC-NEVPT2 / eV | 3.78 |
| E(S2) SC-NEVPT2 / eV | 6.488 |
| E(T1) SC-NEVPT2 / eV | 2.643 |
| E(T2) SC-NEVPT2 / eV | 3.846 |
| f(S1) SC-NEVPT2 | 0.65833546 |
| f(S2) SC-NEVPT2 | 2.02e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PUYDAP |
| SMILES | CC1=NC(=Cc2ccccc2)C(=O)N1C1=CC(=NN1c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C26H20N4O/c1-19-27-24(17-20-11-5-2-6-12-20)26(31)29(19)25-18-23(21-13-7-3-8-14-21)28-30(25)22-15-9-4-10-16-22/h2-18H,1H3 |
| Molecular Formula | C26 H20 N4 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PUYDAP&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* |