Published April 29, 2026
| Version v1.0
Dataset
Open
ASASEU
Description
Excited state energies, ORCA output file and optimised ground state geometry of ASASEU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(156.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jacs.6b04046 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.52 |
| E(S2) SA-CASSCF / eV | 6.571 |
| E(T1) SA-CASSCF / eV | 4.274 |
| E(T2) SA-CASSCF / eV | 4.867 |
| f(S1) SA-CASSCF | 0.019849427 |
| f(S2) SA-CASSCF | 0.447809745 |
| E(S1) SC-NEVPT2 / eV | 3.54 |
| E(S2) SC-NEVPT2 / eV | 4.972 |
| E(T1) SC-NEVPT2 / eV | 3.398 |
| E(T2) SC-NEVPT2 / eV | 4.703 |
| f(S1) SC-NEVPT2 | 0.01554549 |
| f(S2) SC-NEVPT2 | 0.338868456 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ASASEU |
| SMILES | COC(=O)C1=P(CC2(C)C3CB- (O+ =C(OC)C123)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C(C)(C)C)C(C)(C)C |
| InChI | InChI=1S/C31H32BF10O4P/c1-28(2,3)47(29(4,5)6)11-30(7)12-10-32(13-15(33)19(37)23(41)20(38)16(13)34,14-17(35)21(39)24(42)22(40)18(14)36)46-27(45-9)31(12,30)25(47)26(43)44-8/h12H,10-11H2,1-9H3 |
| Molecular Formula | C31 H32 B1 F10 O4 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ASASEU&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* |