Published April 29, 2026
| Version v1.0
Dataset
Open
BOQQUW
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOQQUW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:3f55a214579ff716d7e9836a1f157a72
|
21.7 MB | Download |
|
md5:c350a1e13b4f313030d5a0d29ff299e6
|
1.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccdc.csd.cc23f0wg (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.81 |
| E(S2) SA-CASSCF / eV | 6.192 |
| E(T1) SA-CASSCF / eV | 3.439 |
| E(T2) SA-CASSCF / eV | 4.403 |
| f(S1) SA-CASSCF | 0.006072342 |
| f(S2) SA-CASSCF | 1.403443681 |
| E(S1) SC-NEVPT2 / eV | 4.222 |
| E(S2) SC-NEVPT2 / eV | 4.257 |
| E(T1) SC-NEVPT2 / eV | 3.458 |
| E(T2) SC-NEVPT2 / eV | 3.977 |
| f(S1) SC-NEVPT2 | 0.00537465 |
| f(S2) SC-NEVPT2 | 0.956870262 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOQQUW |
| SMILES | NC(=NN=Cc1ccccc1)c1ccccn1 |
| InChI | InChI=1S/C13H12N4/c14-13(12-8-4-5-9-15-12)17-16-10-11-6-2-1-3-7-11/h1-10H,(H2,14,17) |
| Molecular Formula | C13 H12 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOQQUW&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* |