Published April 29, 2026
| Version v1.0
Dataset
Open
SURROO
Description
Excited state energies, ORCA output file and optimised ground state geometry of SURROO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo802076k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.319 |
| E(S2) SA-CASSCF / eV | 3.664 |
| E(T1) SA-CASSCF / eV | 1.834 |
| E(T2) SA-CASSCF / eV | 3.588 |
| f(S1) SA-CASSCF | 0.214630538 |
| f(S2) SA-CASSCF | 0.024424288 |
| E(S1) SC-NEVPT2 / eV | 2.589 |
| E(S2) SC-NEVPT2 / eV | 3.817 |
| E(T1) SC-NEVPT2 / eV | 2.561 |
| E(T2) SC-NEVPT2 / eV | 3.753 |
| f(S1) SC-NEVPT2 | 0.239617328 |
| f(S2) SC-NEVPT2 | 0.025446395 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SURROO |
| SMILES | COC(=O)C(=O)C- (n+ 1cc2ccccc2c(Br)c1c1ccc(OC)cc1)C(=O)OC |
| InChI | InChI=1S/C22H18BrNO6/c1-28-15-10-8-13(9-11-15)18-17(23)16-7-5-4-6-14(16)12-24(18)19(21(26)29-2)20(25)22(27)30-3/h4-12H,1-3H3 |
| Molecular Formula | C22 H18 Br1 N1 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SURROO&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* |