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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 28-Mar-2019 | L-cysteiene_gas_phase | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -79.07512475; eV | |||
![]() | 28-Mar-2019 | L-Cysteine_crystal | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -322.72283292; eV | |||
![]() | 20-Feb-2018 | L1 | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -154.03181633; eV | |||
![]() | 17-Jan-2019 | /L1 1a | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1179.85402703; Eh | |||
![]() | 17-Jan-2019 | /L1 1a-1H | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1180.31916766; Eh | |||
![]() | 17-Jan-2019 | /L1 1a-2H | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1180.77988544; Eh | |||
![]() | 17-Jan-2019 | /L1 1b | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1179.68076258; Eh | |||
![]() | 17-Jan-2019 | /L1 1b-1H | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1180.13634060; Eh | |||
![]() | 17-Jan-2019 | /L1 1b-2H | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1180.58766251; Eh | |||
![]() | 17-Jan-2019 | /L1 1c | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1255.43774291; Eh | |||
![]() | 17-Jan-2019 | /L1 1c-1H | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1255.91235712; Eh | |||
![]() | 17-Jan-2019 | /L1 1c-2H | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1256.34485846; Eh | |||
![]() | 17-Jan-2019 | /L2 1a | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1258.49310146; Eh | |||
![]() | 17-Jan-2019 | /L2 1b | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1258.32095524; Eh | |||
![]() | 17-Jan-2019 | /L2 1c | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1334.08443807; Eh | |||
![]() | 17-Jan-2019 | /L2 1c-OHadduct | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1410.03311756; Eh | |||
![]() | 17-Jan-2019 | /L2 1d | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1410.04411699; Eh | |||
![]() | 17-Jan-2019 | /L2 1e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1410.06865984; Eh | |||
![]() | 17-Jan-2019 | /L2 TS1d-e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1410.03010161; Eh | |||
![]() | 17-Jan-2019 | /L3 1a | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1294.38481270; Eh |