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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 10-Mar-2021 | /LITHIUM 1epin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -496.0485796; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 2a2pin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -868.6241817; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 2apindan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -977.6331662; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 2b2pin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -907.9233176; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 2bpindan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1016.9338511; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 2c2pin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1099.6039717; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 2cpindan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1208.6144886; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 33pin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1279.2035254; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM/TS 1apin-Li-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -572.493555743; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM/TS 1apin-Li-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -572.489064972; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM/TS 2a2pin-Li-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -983.127174185; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM/TS 2a2pin-Li-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -983.103068037; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM/TS 33pin-Li-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1393.72072688; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM/TS 33pin-Li-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1393.67238370; Eh | |||
![]() | 18-Jul-2021 | Lu3N@C80 | Moreno Vicente, Antonio | ADF; 2018 | Geometry optimization | PBE | TZP | -27.07909494; Eh | |||
![]() | 28-Jun-2017 | Lu3N@C80_mixte | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.96163559; eV | |||
![]() | 28-Jun-2017 | Lu3N@C80_PHHJ_ori2 | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.92251004; eV | |||
![]() | 28-Jun-2017 | Lu3N@C80_THJ_ori1 | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.80863320; eV | |||
![]() | 28-Jun-2017 | Lu3N@C80_THJ_ori2 | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.82350679; eV | |||
![]() | 21-Dec-2020 | Lu_0 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -45.58543593; Eh |