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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | /C60ACET/SPE B6P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.910521; Eh | ||||
3-Oct-2019 | /C60ACET/SPE A7P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9669972; Eh | ||||
13-Sep-2021 | methoxyethene-exo-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1075954; Eh | ||||
3-Oct-2019 | /C60ACET/SPE B6A7_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.3649604; Eh | ||||
3-Oct-2019 | /C60ACET/SPE B4PPB5PP_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2934.4975189; Eh | ||||
3-Oct-2019 | /ACET/SPE B3B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1761.7336445; Eh | ||||
3-Oct-2019 | /C60ACET/SPE A8 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.4628625; Eh | ||||
3-Oct-2019 | /C60ACET/SPE A6P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9533528; Eh | ||||
3-Oct-2019 | /ACET/SPE B4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1761.7719326; Eh | ||||
3-Oct-2019 | /C60ACET/SPE ACETYLENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -77.3433483; Eh |
Results 51-60 of 181 (Search time: 0.0 seconds).
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- 181 Gaussian
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- 102 RM06L
- 32 RB3LYP
- 15 RM062X
- 12 RCAM-B3LYP
- 8 UCAM-B3LYP
- 2 UB3LYP