Published April 29, 2026
| Version v1.0
Dataset
Open
AMITOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of AMITOG. Full dataset available here: BenchmarkSet1500.csv.
Files
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(45.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2010.10.049 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.596 |
| E(S2) SA-CASSCF / eV | 6.212 |
| E(T1) SA-CASSCF / eV | 3.294 |
| E(T2) SA-CASSCF / eV | 4.237 |
| f(S1) SA-CASSCF | 1.037911647 |
| f(S2) SA-CASSCF | 0.383282284 |
| E(S1) SC-NEVPT2 / eV | 3.459 |
| E(S2) SC-NEVPT2 / eV | 4.789 |
| E(T1) SC-NEVPT2 / eV | 3.057 |
| E(T2) SC-NEVPT2 / eV | 3.923 |
| f(S1) SC-NEVPT2 | 0.781037003 |
| f(S2) SC-NEVPT2 | 0.295478203 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AMITOG |
| SMILES | COC1Oc2ccccc2C(=O)C1=CNc1ccc2OCCOc2c1 |
| InChI | InChI=1S/C19H17NO5/c1-22-19-14(18(21)13-4-2-3-5-15(13)25-19)11-20-12-6-7-16-17(10-12)24-9-8-23-16/h2-7,10-11,19-20H,8-9H2,1H3 |
| Molecular Formula | C19 H17 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AMITOG&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* |