Browsing by Subject Density functional calculations
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jun-2020 | 1 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.610892; Eh | ||||
23-Jun-2020 | 1_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6070859; Eh | ||||
23-Jun-2020 | 1B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.1867338; Eh | ||||
23-Jun-2020 | 2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6171856; Eh | ||||
23-Jun-2020 | 2B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.2626408; Eh | ||||
23-Jun-2020 | 3 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6776097; Eh | ||||
23-Jun-2020 | 3_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6415607; Eh | ||||
23-Jun-2020 | 4 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6859534; Eh | ||||
23-Jun-2020 | 4_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.7025235; Eh | ||||
23-Jun-2020 | 4B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -915.6783818; Eh | ||||
23-Jun-2020 | 5 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -992.6287522; Eh | ||||
23-Jun-2020 | 5_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -916.1416881; Eh | ||||
23-Jun-2020 | 5B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -915.6736074; Eh | ||||
23-Jun-2020 | 6 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -992.6313176; Eh | ||||
23-Jun-2020 | 6_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -916.121686; Eh | ||||
23-Jun-2020 | 6B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -915.6718812; Eh | ||||
23-Jun-2020 | 7B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -915.6700635; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3757.18041472; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2720.74715354; Eh | ||||
3-Oct-2019 | /ACET/OPTFREQ A3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2798.09478919; Eh |