Published April 29, 2026
| Version v1.0
Dataset
Open
REQMAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of REQMAD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3NJ41097H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.467 |
| E(S2) SA-CASSCF / eV | 6.232 |
| E(T1) SA-CASSCF / eV | 3.753 |
| E(T2) SA-CASSCF / eV | 3.871 |
| f(S1) SA-CASSCF | 0.021353811 |
| f(S2) SA-CASSCF | 0.049214977 |
| E(S1) SC-NEVPT2 / eV | 2.585 |
| E(S2) SC-NEVPT2 / eV | 2.86 |
| E(T1) SC-NEVPT2 / eV | 2.532 |
| E(T2) SC-NEVPT2 / eV | 3.855 |
| f(S1) SC-NEVPT2 | 0.012358192 |
| f(S2) SC-NEVPT2 | 0.022585756 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | REQMAD |
| SMILES | CC(C)OC(=S)SC1=CSC(=C1SC(SC=C(SC(=S)OC(C)C)C1=C(C)SC(S1)=C1SC(=C(C)S1)C)=C1SC(=C(C)S1)C)C |
| InChI | InChI=1S/C30H34O2S13/c1-13(2)31-29(33)42-21-11-35-19(9)23(21)44-25(26-37-15(5)16(6)38-26)36-12-22(43-30(34)32-14(3)4)24-20(10)41-28(45-24)27-39-17(7)18(8)40-27/h11-14H,1-10H3 |
| Molecular Formula | C30 H34 O2 S13 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=REQMAD&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* |