Automated Author ProfileJiri Brabec
Jiri Brabec
Current S-Index
Sum of Dataset Indices for all datasets
Average Dataset Index per Dataset
Average Dataset Index per dataset
Total Datasets
Total datasets for this author
Average FAIR Score
Average FAIR Score per dataset
Total Citations
Total citations to the author's datasets
Total Mentions
Total mentions of the author's datasets
S-Index Interpretation
The S-Index (Sharing Index) is a comprehensive metric that represents the cumulative impact of all your datasets. It is calculated as the sum of Dataset Index scores across all your claimed datasets.
What it means:
- A higher S-index indicates greater overall impact of your datasets relative to typical datasets in their fields of research
- The S-Index grows as you add more datasets or as existing datasets gain more citations and mentions
- It provides a single number to track your research data impact over time
Current S-Index: 1.3 (sum of 2 datasets Dataset Index scores)
More information here.
S-Index Over Time
Cumulative Citations Over Time
Cumulative Mentions Over Time
Datasets
Mukherjee's and Brillouin-Wigner multi-reference coupled cluster methods with universal state selective (USS) corrections were used to study the isomerisation of cyclopropane to propene through a trimethylene/propylidene diradicals. Main aim was to obtain high quality ab-initio data using advanced methods that treat both static and dynamic correlation in the involved species, however, we also report implementation of the diagonal USS correction in the LPNO-MRCC code and its performance assessment. The MkCCSD(T)/cc-pV5Z lower bound of interaction energy of cyclopropane isomerisation via trimethylene is 65.6 kcal/mol (59.9 kcal/mol with ZPVE correction), in a good agreement with experimental values in the range 60–65 kcal/mol. The MkCCSD(T)/cc-pV5Z adiabatic singlet-triplet gap in trimethylene is 0.6 kcal/mol, slightly higher than previous CASPT2 result −0.7 kcal/mol by Skancke et al.
Authors
- Lang, Jakub ;
- Švaňa, Matej ;
- Ondřej Demel ;
- Jiri Brabec ;
- Kedžuch, Stanislav ;
- Noga, Jozef ;
- Kowalski, Karol ;
- Jiří Pittner
Mukherjee's and Brillouin-Wigner multi-reference coupled cluster methods with universal state selective (USS) corrections were used to study the isomerisation of cyclopropane to propene through a trimethylene/propylidene diradicals. Main aim was to obtain high quality ab-initio data using advanced methods that treat both static and dynamic correlation in the involved species, however, we also report implementation of the diagonal USS correction in the LPNO-MRCC code and its performance assessment. The MkCCSD(T)/cc-pV5Z lower bound of interaction energy of cyclopropane isomerisation via trimethylene is 65.6 kcal/mol (59.9 kcal/mol with ZPVE correction), in a good agreement with experimental values in the range 60–65 kcal/mol. The MkCCSD(T)/cc-pV5Z adiabatic singlet-triplet gap in trimethylene is 0.6 kcal/mol, slightly higher than previous CASPT2 result −0.7 kcal/mol by Skancke et al.
Authors
- Lang, Jakub ;
- Švaňa, Matej ;
- Ondřej Demel ;
- Jiri Brabec ;
- Kedžuch, Stanislav ;
- Noga, Jozef ;
- Kowalski, Karol ;
- Jiří Pittner