Browse Collection: np-alkyls
np-alkyls
https://iochem-bd.bsc.es/browse/handle/100/494648
2026-07-31T11:39:35Z
2026-07-31T11:39:35Z
/angle-scan 105-nbo
O'Leary, Cara
Vlaisavljevich, Bess
https://iochem-bd.bsc.es/browse/handle/100/495360
2026-07-01T14:56:09Z
2026-06-17T21:40:48Z
Title: /angle-scan 105-nbo
Authors: O'Leary, Cara; Vlaisavljevich, Bess
Abstract: nbo
2026-06-17T21:40:48Z
/angle-scan 105-opt
O'Leary, Cara
Vlaisavljevich, Bess
https://iochem-bd.bsc.es/browse/handle/100/495359
2026-07-01T14:56:09Z
2026-06-17T21:40:48Z
Title: /angle-scan 105-opt
Authors: O'Leary, Cara; Vlaisavljevich, Bess
Abstract: 105
2026-06-17T21:40:48Z
/angle-scan pbe-d3-relax-nbo
O'Leary, Cara
Vlaisavljevich, Bess
https://iochem-bd.bsc.es/browse/handle/100/495358
2026-07-01T14:56:09Z
2026-06-17T21:40:48Z
Title: /angle-scan pbe-d3-relax-nbo
Authors: O'Leary, Cara; Vlaisavljevich, Bess
Abstract: ams singlepoint on tmol PBE-D3 geometry from functional test (``np-alkyls/functional-test/NpBn/PBE-D3``)
2026-06-17T21:40:48Z
/functional-test/CeBn M06-L
O'Leary, Cara
Vlaisavljevich, Bess
https://iochem-bd.bsc.es/browse/handle/100/495357
2026-07-01T14:56:09Z
2026-06-17T21:40:16Z
Title: /functional-test/CeBn M06-L
Authors: O'Leary, Cara; Vlaisavljevich, Bess
Abstract: m06l
2026-06-17T21:40:16Z