Published April 29, 2026
| Version v1.0
Dataset
Open
DAMNOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of DAMNOV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo048501g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.902 |
| E(S2) SA-CASSCF / eV | 6.094 |
| E(T1) SA-CASSCF / eV | 4.419 |
| E(T2) SA-CASSCF / eV | 4.447 |
| f(S1) SA-CASSCF | 0.040712048 |
| f(S2) SA-CASSCF | 0.022187446 |
| E(S1) SC-NEVPT2 / eV | 5.463 |
| E(S2) SC-NEVPT2 / eV | 5.732 |
| E(T1) SC-NEVPT2 / eV | 4.47 |
| E(T2) SC-NEVPT2 / eV | 4.522 |
| f(S1) SC-NEVPT2 | 0.037684716 |
| f(S2) SC-NEVPT2 | 0.020870001 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DAMNOV |
| SMILES | O1C(Se c2ccccc12)=C1Oc2ccccc2Se 1 |
| InChI | InChI=1S/C14H8O2Se2/c1-3-7-11-9(5-1)15-13(17-11)14-16-10-6-2-4-8-12(10)18-14/h1-8H |
| Molecular Formula | C14 H8 O2 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DAMNOV&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* |