Published April 29, 2026
| Version v1.0
Dataset
Open
ZZZAWP10
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZZZAWP10. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.8 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.561 |
| E(S2) SA-CASSCF / eV | 6.45 |
| E(T1) SA-CASSCF / eV | 4.229 |
| E(T2) SA-CASSCF / eV | 4.674 |
| f(S1) SA-CASSCF | 0.023387363 |
| f(S2) SA-CASSCF | 0.010361425 |
| E(S1) SC-NEVPT2 / eV | 3.626 |
| E(S2) SC-NEVPT2 / eV | 4.917 |
| E(T1) SC-NEVPT2 / eV | 4.001 |
| E(T2) SC-NEVPT2 / eV | 4.097 |
| f(S1) SC-NEVPT2 | 0.020677569 |
| f(S2) SC-NEVPT2 | 0.005825085 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZZZAWP10 |
| SMILES | CN(C)c1ccc(cc1)N1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C16H14N2O2/c1-17(2)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)16(18)20/h3-10H,1-2H3 |
| Molecular Formula | C16 H14 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZZZAWP10&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* |