Published April 29, 2026
| Version v1.0
Dataset
Open
PBOSEU
Description
Excited state energies, ORCA output file and optimised ground state geometry of PBOSEU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(24.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:e200215a557da3ae937248b69b187d22
|
24.6 MB | Download |
|
md5:f1d299dcfbcc673f70ad3ea71b9f4362
|
1.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0365110X65000579 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.083 |
| E(S2) SA-CASSCF / eV | 5.064 |
| E(T1) SA-CASSCF / eV | 2.943 |
| E(T2) SA-CASSCF / eV | 2.983 |
| f(S1) SA-CASSCF | 6.39e-06 |
| f(S2) SA-CASSCF | 0.64114443 |
| E(S1) SC-NEVPT2 / eV | 3.271 |
| E(S2) SC-NEVPT2 / eV | 3.801 |
| E(T1) SC-NEVPT2 / eV | 3.189 |
| E(T2) SC-NEVPT2 / eV | 3.201 |
| f(S1) SC-NEVPT2 | 6.78e-06 |
| f(S2) SC-NEVPT2 | 0.481192555 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PBOSEU |
| SMILES | O=C(NC(=Se )Nc1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C14H12N2OSe/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h1-10H,(H2,15,16,17,18) |
| Molecular Formula | C14 H12 N2 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PBOSEU&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* |