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Density functional calculations
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boron
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Recent Submissions
Date:
2026-04-09T07:27:23.529487Z
Title:
/optimization_minima I5_freq
Author:
Narayanan S J, Jishnu
Keywords:
Date:
2026-04-09T07:27:24.221719Z
Title:
/optimization_TS tsopt_I4na_I5
Author:
Narayanan S J, Jishnu
Keywords:
Date:
2026-04-09T07:27:23.98764Z
Title:
/optimization_TS tsopt_I4_I4na
Author:
Narayanan S J, Jishnu
Keywords:
Date:
2026-04-09T07:27:23.702946Z
Title:
/optimization_TS tsopt_I2na_to_I3
Author:
Narayanan S J, Jishnu
Keywords:
Date:
2026-04-09T07:27:23.887982Z
Title:
/optimization_TS tsopt_I3_to_I4
Author:
Narayanan S J, Jishnu
Keywords:
Welcome to the ioChem-BD Computational Chemistry repository, hosted at:
If you want to request for a user account, please apply here
You can read more about this platform on its wiki and on this paper
Discover
Subject
- 12267 Density functional calculations
- 6918 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3047 boron
- 3047 descriptors
- next >
Method
- 710 RCAM-B3LYP
- 653 RHF
- 512 RmPW1PW91
- 434 UM062X
- 329 RKS
- 283 BP86
- 272 MP2
- 245 PBE
- 221 UM06
- 211 DLPNO-CCSD(T1)
- < previous next >
Recent Submissions
| Date: | 2026-04-09T07:27:23.529487Z |
| Title: | /optimization_minima I5_freq |
| Author: | Narayanan S J, Jishnu |
| Keywords: |
| Date: | 2026-04-09T07:27:24.221719Z |
| Title: | /optimization_TS tsopt_I4na_I5 |
| Author: | Narayanan S J, Jishnu |
| Keywords: |
| Date: | 2026-04-09T07:27:23.98764Z |
| Title: | /optimization_TS tsopt_I4_I4na |
| Author: | Narayanan S J, Jishnu |
| Keywords: |
| Date: | 2026-04-09T07:27:23.702946Z |
| Title: | /optimization_TS tsopt_I2na_to_I3 |
| Author: | Narayanan S J, Jishnu |
| Keywords: |
| Date: | 2026-04-09T07:27:23.887982Z |
| Title: | /optimization_TS tsopt_I3_to_I4 |
| Author: | Narayanan S J, Jishnu |
| Keywords: |