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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Dec-2019 | 1_LDA_dimer | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | - | ||||
4-Dec-2019 | 3TS_(TS3-4) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.21090875; Eh | ||||
4-Dec-2019 | 8TS_(TS8) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1804.49846752; Eh | ||||
4-Dec-2019 | 3 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.22211075; Eh | ||||
4-Dec-2019 | 4TS_(TS4-6) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-31G** 6-31+G* GEN | -1244.21554635; Eh | ||||
4-Dec-2019 | 4 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.23781940; Eh | ||||
4-Dec-2019 | Acetophenone | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-31G** 6-31+G* GEN | -384.746857379; Eh | ||||
4-Dec-2019 | 4TS_(TS4-5) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.21416492; Eh | ||||
4-Dec-2019 | 6TS_(TS6-9) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-31G** 6-31+G* GEN | -1244.25955430; Eh | ||||
4-Dec-2019 | 9 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.27269672; Eh |
Results 31-40 of 41 (Search time: 0.001 seconds).