Published April 29, 2026
| Version v1.0
Dataset
Open
TUCTAN
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUCTAN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(99.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:b21d65c549c4c287cf96c31aacf233e7
|
99.9 MB | Download |
|
md5:020e21a551905214fb19197be7d5913c
|
3.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adsc.200900131 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.643 |
| E(S2) SA-CASSCF / eV | 4.518 |
| E(T1) SA-CASSCF / eV | 3.554 |
| E(T2) SA-CASSCF / eV | 3.64 |
| f(S1) SA-CASSCF | 0.012328684 |
| f(S2) SA-CASSCF | 0.161059673 |
| E(S1) SC-NEVPT2 / eV | 2.646 |
| E(S2) SC-NEVPT2 / eV | 4.09 |
| E(T1) SC-NEVPT2 / eV | 2.799 |
| E(T2) SC-NEVPT2 / eV | 2.904 |
| f(S1) SC-NEVPT2 | 0.008956027 |
| f(S2) SC-NEVPT2 | 0.145790241 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUCTAN |
| SMILES | CCCCc1n+ (cc2ccccc2c1Br)C- (C(=O)OC)C(=NS(=O)(=O)c1ccc(C)cc1)C(=O)OC |
| InChI | InChI=1S/C26H27BrN2O6S/c1-5-6-11-21-22(27)20-10-8-7-9-18(20)16-29(21)24(26(31)35-4)23(25(30)34-3)28-36(32,33)19-14-12-17(2)13-15-19/h7-10,12-16H,5-6,11H2,1-4H3 |
| Molecular Formula | C26 H27 Br1 N2 O6 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUCTAN&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* |