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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Mar-2021 | DCM_TSCC_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -4508.07407266; Eh | |||
 | 11-Mar-2021 | DCM_TSDCO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.27070328; Eh | |||
 | 11-Mar-2021 | DCM_TSDCO2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.28176016; Eh | |||
 | 11-Mar-2021 | DCM_TSDCO3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.27972372; Eh | |||
 | 11-Mar-2021 | DCM_TSHOMO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2787.05254444; Eh | |||
 | 11-Mar-2021 | DCM_TSN2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2421.79589091; Eh | |||
 | 13-Jul-2017 | /Deacon/II final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -890.79132776; eV | |||
 | 13-Jul-2017 | /Deacon/II initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -890.04922836; eV | |||
 | 13-Jul-2017 | /Deacon/II transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Frequencies | - | - | -889.79748315; eV | |||
 | 13-Jul-2017 | /Deacon/V final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Geometry optimization | - | - | -889.65320342; eV | |||
 | 13-Jul-2017 | /Deacon/V initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Geometry optimization | - | - | -889.63593506; eV | |||
 | 13-Jul-2017 | /Deacon/V transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Frequencies | - | - | -889.29795827; eV | |||
 | 13-Jul-2017 | /Deacon/VI final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Geometry optimization | - | - | -894.33255620; eV | |||
 | 13-Jul-2017 | /Deacon/VI initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Geometry optimization | - | - | -894.44447690; eV | |||
 | 13-Jul-2017 | /Deacon/VI transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Frequencies | - | - | -894.27656358; eV | |||
 | 21-Oct-2021 | decaborate | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | -4.32020304; Eh | |||
 | 20-Mar-2023 | /Decametalates/Nb/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -2681.66029039; Eh | |||
| 20-Mar-2023 | /Decametalates/Nb/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -2673.8540134; Eh | |||
| 20-Mar-2023 | /Decametalates/Nb/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -2681.6602904; Eh | |||
| 20-Mar-2023 | /Decametalates/Nb/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - |