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SSE17 Collection home page
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Please use this identifier to cite or link to this collection:
DOI: 10.19061/iochem-bd-7-8
This dataset derived results are published in:
Manuscript title: Performance of Quantum Chemistry Methods for a Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)
Journal: Chem. Sci.
DOI: 10.1039/D4SC05471G
View as
- ROOT
- env_corr
- a1
- a2
- a3
- a4
- a5_acetone
- a5_cryst
- a6
- a7_acetone
- a7_cryst
- a8
- a9
- b1
- b2
- b3
- b4
- c1
- c2
- c3
- c4
- models
- subst_corr
- a6
- a7
- vibr_corr
- a1
- a2
- a3
- a4
- a5
- a6
- a7
- a8
- a9
- b1
- b2
- b3
- b4
- c1
- c2
- c3
- c4
- env_corr
Discover
Subject
Program name
- 119 TURBOMOLE
- 32 Molcas
- 26 QuantumEspresso
Calculation type
Method
- 86 U-DFT
- 33 DFT
- 32 CASSCF
- 31 CASPT2
- 16 SLA PW PBE PBE
- 10 SLA PW PBX PBC