Published April 29, 2026
| Version v1.0
Dataset
Open
GORHUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of GORHUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(139.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1521-3765(20000717)6:14<2618::AID-CHEM2618>3.3.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.137 |
| E(S2) SA-CASSCF / eV | 5.872 |
| E(T1) SA-CASSCF / eV | 3.043 |
| E(T2) SA-CASSCF / eV | 4.005 |
| f(S1) SA-CASSCF | 2.169119337 |
| f(S2) SA-CASSCF | 7e-08 |
| E(S1) SC-NEVPT2 / eV | 3.028 |
| E(S2) SC-NEVPT2 / eV | 4.562 |
| E(T1) SC-NEVPT2 / eV | 2.539 |
| E(T2) SC-NEVPT2 / eV | 3.609 |
| f(S1) SC-NEVPT2 | 1.278407369 |
| f(S2) SC-NEVPT2 | 5.4e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GORHUQ |
| SMILES | CN(C)c1ccc(cc1)C(=NN=C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C |
| InChI | InChI=1S/C34H40N6/c1-37(2)29-17-9-25(10-18-29)33(26-11-19-30(20-12-26)38(3)4)35-36-34(27-13-21-31(22-14-27)39(5)6)28-15-23-32(24-16-28)40(7)8/h9-24H,1-8H3 |
| Molecular Formula | C34 H40 N6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GORHUQ&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* |