Published April 29, 2026
| Version v1.0
Dataset
Open
PAJHOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of PAJHOA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6QI00546B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.158 |
| E(S2) SA-CASSCF / eV | 5.654 |
| E(T1) SA-CASSCF / eV | 3.503 |
| E(T2) SA-CASSCF / eV | 3.958 |
| f(S1) SA-CASSCF | 0.971641389 |
| f(S2) SA-CASSCF | 0.336701817 |
| E(S1) SC-NEVPT2 / eV | 3.7 |
| E(S2) SC-NEVPT2 / eV | 4.274 |
| E(T1) SC-NEVPT2 / eV | 3.212 |
| E(T2) SC-NEVPT2 / eV | 3.677 |
| f(S1) SC-NEVPT2 | 0.696906384 |
| f(S2) SC-NEVPT2 | 0.254502282 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PAJHOA |
| SMILES | CCCSC1=C(SCCC)SC(S1)=C1Sc2cc3N=C(N(Cc4ccnc(c4)c4cc(C)ccn4)c3cc2S1)c1ccccn1 |
| InChI | InChI=1S/C34H31N5S6/c1-4-14-40-31-32(41-15-5-2)45-34(44-31)33-42-28-18-26-27(19-29(28)43-33)39(30(38-26)23-8-6-7-11-35-23)20-22-10-13-37-25(17-22)24-16-21(3)9-12-36-24/h6-13,16-19H,4-5,14-15,20H2,1-3H3 |
| Molecular Formula | C34 H31 N5 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PAJHOA&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* |