Published April 29, 2026
| Version v1.0
Dataset
Open
LANMIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of LANMIX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.4 MB)
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md5:a8cf874a10363ea4325ad35684844d93
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536805012225 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.0 |
| E(S2) SA-CASSCF / eV | 3.614 |
| E(T1) SA-CASSCF / eV | 2.846 |
| E(T2) SA-CASSCF / eV | 3.101 |
| f(S1) SA-CASSCF | 1.43e-05 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 2.616 |
| E(S2) SC-NEVPT2 / eV | 3.352 |
| E(T1) SC-NEVPT2 / eV | 2.501 |
| E(T2) SC-NEVPT2 / eV | 2.931 |
| f(S1) SC-NEVPT2 | 1.25e-05 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LANMIX |
| SMILES | CN(C)CCNC(=S)C(=S)NCCN(C)C |
| InChI | InChI=1S/C10H22N4S2/c1-13(2)7-5-11-9(15)10(16)12-6-8-14(3)4/h5-8H2,1-4H3,(H,11,15)(H,12,16) |
| Molecular Formula | C10 H22 N4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LANMIX&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* |