Published April 29, 2026
| Version v1.0
Dataset
Open
VETPUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of VETPUG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(108.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:29a8f2243efeb332c7a6058fd7e4fdc1
|
108.9 MB | Download |
|
md5:23e021627b9bbe1b07eaecd3026d6023
|
3.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.200600512 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.644 |
| E(S2) SA-CASSCF / eV | 5.694 |
| E(T1) SA-CASSCF / eV | 3.375 |
| E(T2) SA-CASSCF / eV | 3.389 |
| f(S1) SA-CASSCF | 1.229951126 |
| f(S2) SA-CASSCF | 0.598325292 |
| E(S1) SC-NEVPT2 / eV | 4.009 |
| E(S2) SC-NEVPT2 / eV | 4.069 |
| E(T1) SC-NEVPT2 / eV | 3.061 |
| E(T2) SC-NEVPT2 / eV | 3.084 |
| f(S1) SC-NEVPT2 | 0.87357599 |
| f(S2) SC-NEVPT2 | 0.427561946 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VETPUG |
| SMILES | C(CC1=CC=C(S1)C1=CC=CS1)N(CCC1=CC=C(S1)C1=CC=CS1)CCC1=CC=C(S1)C1=CC=CS1 |
| InChI | InChI=1S/C30H27NS6/c1-4-25(32-19-1)28-10-7-22(35-28)13-16-31(17-14-23-8-11-29(36-23)26-5-2-20-33-26)18-15-24-9-12-30(37-24)27-6-3-21-34-27/h1-12,19-21H,13-18H2 |
| Molecular Formula | C30 H27 N1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VETPUG&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* |