Published April 29, 2026
| Version v1.0
Dataset
Open
QAVWAM
Description
Excited state energies, ORCA output file and optimised ground state geometry of QAVWAM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja054276o (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.998 |
| E(S2) SA-CASSCF / eV | 4.259 |
| E(T1) SA-CASSCF / eV | 2.057 |
| E(T2) SA-CASSCF / eV | 2.791 |
| f(S1) SA-CASSCF | 0.000199355 |
| f(S2) SA-CASSCF | 2.439451411 |
| E(S1) SC-NEVPT2 / eV | 2.332 |
| E(S2) SC-NEVPT2 / eV | 3.65 |
| E(T1) SC-NEVPT2 / eV | 1.97 |
| E(T2) SC-NEVPT2 / eV | 2.642 |
| f(S1) SC-NEVPT2 | 0.000182012 |
| f(S2) SC-NEVPT2 | 1.335805438 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QAVWAM |
| SMILES | Fc1c(F)c(F)c(c(F)c1F)C(=O)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C(=O)c1c(F)c(F)c(F)c(F)c1F |
| InChI | InChI=1S/C30H8F10O2S4/c31-19-17(20(32)24(36)27(39)23(19)35)29(41)15-7-5-13(45-15)11-3-1-9(43-11)10-2-4-12(44-10)14-6-8-16(46-14)30(42)18-21(33)25(37)28(40)26(38)22(18)34/h1-8H |
| Molecular Formula | C30 H8 F10 O2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QAVWAM&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* |