Published April 29, 2026
| Version v1.0
Dataset
Open
GEHWUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEHWUL. Full dataset available here: BenchmarkSet1500.csv.
Files
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(109.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.198710371 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.83 |
| E(S2) SA-CASSCF / eV | 3.705 |
| E(T1) SA-CASSCF / eV | 1.064 |
| E(T2) SA-CASSCF / eV | 3.306 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 0.541054261 |
| E(S1) SC-NEVPT2 / eV | 2.16 |
| E(S2) SC-NEVPT2 / eV | 3.167 |
| E(T1) SC-NEVPT2 / eV | 1.181 |
| E(T2) SC-NEVPT2 / eV | 2.709 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.315405342 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEHWUL |
| SMILES | CCN(CC)C1=NC(=C2C=C3C(=C(N=C3N(CC)CC)N(CC)CC)C=C12)N(CC)CC |
| InChI | InChI=1S/C26H42N6/c1-9-29(10-2)23-19-17-21-22(18-20(19)24(27-23)30(11-3)12-4)26(32(15-7)16-8)28-25(21)31(13-5)14-6/h17-18H,9-16H2,1-8H3 |
| Molecular Formula | C26 H42 N6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEHWUL&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* |