Published April 29, 2026
| Version v1.0
Dataset
Open
BOSGUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOSGUL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(31.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:c035c4b43b8c7805823a5d138adacfc4
|
31.8 MB | Download |
|
md5:d6fc3cce2e321cb82d23f14e56f91093
|
1.8 kB | Download |
Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.459 |
| E(S2) SA-CASSCF / eV | 5.364 |
| E(T1) SA-CASSCF / eV | 3.778 |
| E(T2) SA-CASSCF / eV | 4.018 |
| f(S1) SA-CASSCF | 0.000505232 |
| f(S2) SA-CASSCF | 0.464954623 |
| E(S1) SC-NEVPT2 / eV | 3.534 |
| E(S2) SC-NEVPT2 / eV | 3.777 |
| E(T1) SC-NEVPT2 / eV | 2.879 |
| E(T2) SC-NEVPT2 / eV | 3.544 |
| f(S1) SC-NEVPT2 | 0.000427979 |
| f(S2) SC-NEVPT2 | 0.30631817 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOSGUL |
| SMILES | CC1(C)CC(=O)C2=C(C1)NN=C(C2)c1ccccc1 |
| InChI | InChI=1S/C16H18N2O/c1-16(2)9-14-12(15(19)10-16)8-13(17-18-14)11-6-4-3-5-7-11/h3-7,18H,8-10H2,1-2H3 |
| Molecular Formula | C16 H18 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOSGUL&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* |