Published April 29, 2026
| Version v1.0
Dataset
Open
COGNOD01
Description
Excited state energies, ORCA output file and optimised ground state geometry of COGNOD01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(75.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:65298aea9f7bf2d88e7d7e6bfe0f8fc3
|
75.7 MB | Download |
|
md5:1dbe58a17352be37f3a5016491e4f031
|
3.0 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1364/JOSAB.33.00E160 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.837 |
| E(S2) SA-CASSCF / eV | 5.383 |
| E(T1) SA-CASSCF / eV | 3.098 |
| E(T2) SA-CASSCF / eV | 3.215 |
| f(S1) SA-CASSCF | 2.243681818 |
| f(S2) SA-CASSCF | 0.043909231 |
| E(S1) SC-NEVPT2 / eV | 3.274 |
| E(S2) SC-NEVPT2 / eV | 3.836 |
| E(T1) SC-NEVPT2 / eV | 2.703 |
| E(T2) SC-NEVPT2 / eV | 2.812 |
| f(S1) SC-NEVPT2 | 1.518700242 |
| f(S2) SC-NEVPT2 | 0.03129025 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | COGNOD01 |
| SMILES | CCN(CC)c1ccc(C=CC(=O)C=Cc2ccc(cc2)N(CC)CC)cc1 |
| InChI | InChI=1S/C25H32N2O/c1-5-26(6-2)23-15-9-21(10-16-23)13-19-25(28)20-14-22-11-17-24(18-12-22)27(7-3)8-4/h9-20H,5-8H2,1-4H3 |
| Molecular Formula | C25 H32 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=COGNOD01&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* |