BenchmarkSet1500
Published April 29, 2026 | Version v1.0
Dataset Open

XIFVIT

Creators

  • 1. University of Strathclyde

Description

Excited state energies, ORCA output file and optimised ground state geometry of XIFVIT. Full dataset available here: BenchmarkSet1500.csv.

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Additional details

Related works

Is supplement to
Journal article: 10.1021/ja404830y (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.919
E(S2) SA-CASSCF / eV 4.043
E(T1) SA-CASSCF / eV 1.911
E(T2) SA-CASSCF / eV 2.058
f(S1) SA-CASSCF 0.480497567
f(S2) SA-CASSCF 0.051056519
E(S1) SC-NEVPT2 / eV 2.058
E(S2) SC-NEVPT2 / eV 3.624
E(T1) SC-NEVPT2 / eV 1.814
E(T2) SC-NEVPT2 / eV 2.014
f(S1) SC-NEVPT2 0.252317199
f(S2) SC-NEVPT2 0.045764793

Molecule Identifiers

Property Value
CCDC ID XIFVIT
SMILES CSC1=C(SC)SC(S1)=C1C2=CC=C(N2)C(=C2C=CC(=N2)C(C2=CC=C(N2)C(=C2C=CC1=N2)c1ccccc1)=C1SC(=C(SC)S1)SC)c1ccccc1
InChI InChI=1S/C42H32N4S8/c1-47-39-40(48-2)52-37(51-39)35-29-19-15-25(43-29)33(23-11-7-5-8-12-23)27-17-21-31(45-27)36(38-53-41(49-3)42(50-4)54-38)32-22-18-28(46-32)34(24-13-9-6-10-14-24)26-16-20-30(35)44-26/h5-22,43,46H,1-4H3
Molecular Formula C42 H32 N4 S8
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XIFVIT&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*