Published April 29, 2026
| Version v1.0
Dataset
Open
WIWBIN
Description
Excited state energies, ORCA output file and optimised ground state geometry of WIWBIN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(49.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:d1836fb7a5361adf4a78fe521b7609e3
|
49.2 MB | Download |
|
md5:cc7e031c3f7beda87d148fcf30e33fae
|
2.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1522-2675(20000705)83:7<1576::AID-HLCA1576>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.031 |
| E(S2) SA-CASSCF / eV | 3.951 |
| E(T1) SA-CASSCF / eV | 2.899 |
| E(T2) SA-CASSCF / eV | 3.094 |
| f(S1) SA-CASSCF | 0.000777862 |
| f(S2) SA-CASSCF | 0.18794553 |
| E(S1) SC-NEVPT2 / eV | 2.672 |
| E(S2) SC-NEVPT2 / eV | 3.164 |
| E(T1) SC-NEVPT2 / eV | 2.589 |
| E(T2) SC-NEVPT2 / eV | 2.834 |
| f(S1) SC-NEVPT2 | 0.000685686 |
| f(S2) SC-NEVPT2 | 0.15049389 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WIWBIN |
| SMILES | Cc1ccc(cc1)C(Nc1ccccc1)=NC(=Se )N1CCOCC1 |
| InChI | InChI=1S/C19H21N3OSe/c1-15-7-9-16(10-8-15)18(20-17-5-3-2-4-6-17)21-19(24)22-11-13-23-14-12-22/h2-10H,11-14H2,1H3,(H,20,21,24) |
| Molecular Formula | C19 H21 N3 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WIWBIN&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* |