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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-May-2022 | Transition_state_–_TS10 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -1041.77693742; Eh | ||||
20-May-2022 | Transition_state_–_TS11 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -1100.92377227; Eh | ||||
20-May-2022 | Transition_state_–_TS5 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -867.253321669; Eh | ||||
20-May-2022 | Transition_state_–_TS6 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -867.234847344; Eh | ||||
20-May-2022 | Transition_state_–_TS7 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -867.275100057; Eh | ||||
28-Apr-2020 | TS1 | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.49048819; Eh | ||||
28-Apr-2020 | TS2 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1998.71424446; Eh | ||||
28-Apr-2020 | TS3 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.67830272; Eh | ||||
28-Apr-2020 | TS5 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1997.54407607; Eh | ||||
28-Apr-2020 | TS4 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.68733140; Eh |
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