Published April 29, 2026
| Version v1.0
Dataset
Open
AGOHOW
Description
Excited state energies, ORCA output file and optimised ground state geometry of AGOHOW. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.mencom.2018.09.002 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.102 |
| E(S2) SA-CASSCF / eV | 5.634 |
| E(T1) SA-CASSCF / eV | 3.015 |
| E(T2) SA-CASSCF / eV | 3.78 |
| f(S1) SA-CASSCF | 0.858628158 |
| f(S2) SA-CASSCF | 0.426062942 |
| E(S1) SC-NEVPT2 / eV | 3.296 |
| E(S2) SC-NEVPT2 / eV | 3.939 |
| E(T1) SC-NEVPT2 / eV | 2.76 |
| E(T2) SC-NEVPT2 / eV | 3.132 |
| f(S1) SC-NEVPT2 | 0.554775982 |
| f(S2) SC-NEVPT2 | 0.297874429 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AGOHOW |
| SMILES | CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C1=NC2=NC3=NON=C3N=C2N1c1ccccc1 |
| InChI | InChI=1S/C25H26N6O2/c1-24(2,3)16-12-14(13-17(18(16)32)25(4,5)6)22-28-21-23(27-20-19(26-21)29-33-30-20)31(22)15-10-8-7-9-11-15/h7-13,32H,1-6H3 |
| Molecular Formula | C25 H26 N6 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AGOHOW&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* |