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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Apr-2022 | /reaction_intermediates/octdt/g/co co | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -726.25779105; eV | ||||
13-Apr-2022 | /reaction_intermediates/nicycp/cooh cooh | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -588.77627986; eV | ||||
13-Apr-2022 | /reaction_intermediates/nicycp/co2 co2 | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -585.66047767; eV | ||||
13-Apr-2022 | /reaction_intermediates/hexdt/d/cooh cooh | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -704.06535383; eV | ||||
13-Apr-2022 | /reaction_intermediates/hexdt/d/co co | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -692.95469865; eV | ||||
13-Apr-2022 | /reaction_intermediates/hexdt/b/cooh cooh | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -704.24385953; eV | ||||
13-Apr-2022 | /reaction_intermediates/hexdt/a/cooh cooh | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -704.13395438; eV | ||||
13-Apr-2022 | /reaction_intermediates/hexdt/b/co2 co2 | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -700.97918145; eV | ||||
13-Apr-2022 | /reaction_intermediates/hexdt/a/co co | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -693.02204715; eV | ||||
13-Apr-2022 | /reaction_intermediates/hexdt/a/co2 co2 | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -700.86854869; eV |
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