Published April 29, 2026
| Version v1.0
Dataset
Open
SECCOU
Description
Excited state energies, ORCA output file and optimised ground state geometry of SECCOU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(31.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:1c3f8009c7b84963adaed5502f19f5d4
|
31.6 MB | Download |
|
md5:65e86777deba480be1cb9d19ffb30112
|
1.7 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S160053681204007X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.241 |
| E(S2) SA-CASSCF / eV | 6.105 |
| E(T1) SA-CASSCF / eV | 4.376 |
| E(T2) SA-CASSCF / eV | 4.517 |
| f(S1) SA-CASSCF | 0.035204356 |
| f(S2) SA-CASSCF | 0.057771724 |
| E(S1) SC-NEVPT2 / eV | 3.878 |
| E(S2) SC-NEVPT2 / eV | 5.755 |
| E(T1) SC-NEVPT2 / eV | 3.824 |
| E(T2) SC-NEVPT2 / eV | 4.302 |
| f(S1) SC-NEVPT2 | 0.026050263 |
| f(S2) SC-NEVPT2 | 0.05445697 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SECCOU |
| SMILES | Se =P(c1ccccc1)(c1ccccc1)c1ccccn1 |
| InChI | InChI=1S/C17H14NPSe/c20-19(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-18-17/h1-14H |
| Molecular Formula | C17 H14 N1 P1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SECCOU&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* |