Published April 29, 2026
| Version v1.0
Dataset
Open
SARCOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of SARCOG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3762/bjoc.11.164 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.505 |
| E(S2) SA-CASSCF / eV | 6.342 |
| E(T1) SA-CASSCF / eV | 4.403 |
| E(T2) SA-CASSCF / eV | 4.65 |
| f(S1) SA-CASSCF | 0.000898678 |
| f(S2) SA-CASSCF | 0.331195214 |
| E(S1) SC-NEVPT2 / eV | 4.154 |
| E(S2) SC-NEVPT2 / eV | 4.589 |
| E(T1) SC-NEVPT2 / eV | 3.834 |
| E(T2) SC-NEVPT2 / eV | 4.194 |
| f(S1) SC-NEVPT2 | 0.000678066 |
| f(S2) SC-NEVPT2 | 0.239618199 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SARCOG |
| SMILES | O=C1N(CC2Nc3ccccc3Cc3ccccc23)C(=O)c2ccccc12 |
| InChI | InChI=1S/C23H18N2O2/c26-22-18-10-4-5-11-19(18)23(27)25(22)14-21-17-9-3-1-7-15(17)13-16-8-2-6-12-20(16)24-21/h1-12,21,24H,13-14H2 |
| Molecular Formula | C23 H18 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SARCOG&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* |