Published April 29, 2026
| Version v1.0
Dataset
Open
IWUSEA
Description
Excited state energies, ORCA output file and optimised ground state geometry of IWUSEA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/asia.201600490 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.422 |
| E(S2) SA-CASSCF / eV | 3.894 |
| E(T1) SA-CASSCF / eV | 2.347 |
| E(T2) SA-CASSCF / eV | 2.465 |
| f(S1) SA-CASSCF | 0.03783193 |
| f(S2) SA-CASSCF | 1.962989509 |
| E(S1) SC-NEVPT2 / eV | 2.011 |
| E(S2) SC-NEVPT2 / eV | 2.284 |
| E(T1) SC-NEVPT2 / eV | 1.557 |
| E(T2) SC-NEVPT2 / eV | 2.157 |
| f(S1) SC-NEVPT2 | 0.025251991 |
| f(S2) SC-NEVPT2 | 1.01368831 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IWUSEA |
| SMILES | CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(C1=O)c2c37)c46)c1c2ccc3ccc4ccc6ccc(c51)c1c6c4c3c21 |
| InChI | InChI=1S/C54H33NO2/c1-24(2)29-6-5-7-30(25(3)4)52(29)55-53(56)39-22-18-33-31-16-20-35-46-36(21-17-32(44(31)46)34-19-23-40(54(55)57)49(39)45(33)34)48-38-15-13-28-11-9-26-8-10-27-12-14-37(47(35)48)50-42(27)41(26)43(28)51(38)50/h5-25H,1-4H3 |
| Molecular Formula | C54 H33 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IWUSEA&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* |