Published April 29, 2026
| Version v1.0
Dataset
Open
ASOQII
Description
Excited state energies, ORCA output file and optimised ground state geometry of ASOQII. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(79.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:f61de1ebbb55fa17e9fd493c6948c192
|
79.1 MB | Download |
|
md5:dc5d26cb8db920be70a15e9506e907aa
|
2.8 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.200300521 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.952 |
| E(S2) SA-CASSCF / eV | 6.386 |
| E(T1) SA-CASSCF / eV | 3.915 |
| E(T2) SA-CASSCF / eV | 4.469 |
| f(S1) SA-CASSCF | 0.008512548 |
| f(S2) SA-CASSCF | 1.144648041 |
| E(S1) SC-NEVPT2 / eV | 3.662 |
| E(S2) SC-NEVPT2 / eV | 4.305 |
| E(T1) SC-NEVPT2 / eV | 3.416 |
| E(T2) SC-NEVPT2 / eV | 3.673 |
| f(S1) SC-NEVPT2 | 0.006293606 |
| f(S2) SC-NEVPT2 | 0.771636312 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ASOQII |
| SMILES | COC(=O)C1=C(C(c2ccccc2)C(Nc2ccccc2)(C(=O)OC)C1=O)c1ccccc1 |
| InChI | InChI=1S/C27H23NO5/c1-32-25(30)22-21(18-12-6-3-7-13-18)23(19-14-8-4-9-15-19)27(24(22)29,26(31)33-2)28-20-16-10-5-11-17-20/h3-17,23,28H,1-2H3 |
| Molecular Formula | C27 H23 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ASOQII&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* |