Published April 29, 2026
| Version v1.0
Dataset
Open
PAVSEL
Description
Excited state energies, ORCA output file and optimised ground state geometry of PAVSEL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(63.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:4e1c97c0545fc9ed86658b8caf8216d0
|
63.4 MB | Download |
|
md5:da1417af45f1afdc27759d2730591371
|
2.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b507669b (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.597 |
| E(S2) SA-CASSCF / eV | 6.108 |
| E(T1) SA-CASSCF / eV | 3.38 |
| E(T2) SA-CASSCF / eV | 4.608 |
| f(S1) SA-CASSCF | 0.016432232 |
| f(S2) SA-CASSCF | 0.014644114 |
| E(S1) SC-NEVPT2 / eV | 5.535 |
| E(S2) SC-NEVPT2 / eV | 5.802 |
| E(T1) SC-NEVPT2 / eV | 3.812 |
| E(T2) SC-NEVPT2 / eV | 4.542 |
| f(S1) SC-NEVPT2 | 0.017033702 |
| f(S2) SC-NEVPT2 | 0.013271574 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PAVSEL |
| SMILES | CCOC(=O)C1=C(C=C(N1)c1ccccc1)c1c(C)cc(cc1C)N(C)C |
| InChI | InChI=1S/C23H26N2O2/c1-6-27-23(26)22-19(14-20(24-22)17-10-8-7-9-11-17)21-15(2)12-18(25(4)5)13-16(21)3/h7-14,24H,6H2,1-5H3 |
| Molecular Formula | C23 H26 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PAVSEL&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* |