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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Jan-2019 | i78 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - | ||||
15-Jan-2019 | i77 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - | ||||
15-Jan-2019 | i69 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - | ||||
21-Jan-2019 | i10_2 | Galvao, Tiago | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | - | - | ||||
2-Mar-2019 | Monoterpenes-51-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.442059008; Eh | ||||
2-Mar-2019 | Monoterpenes-50-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.452683517; Eh | ||||
2-Mar-2019 | Monoterpenes-46-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.473272718; Eh | ||||
2-Mar-2019 | Monoterpenes-44-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.474351757; Eh | ||||
2-Mar-2019 | Monoterpenes-42-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.483650648; Eh | ||||
2-Mar-2019 | Monoterpenes-38-M06-2X_6-31+(d,p) | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -390.480893268; Eh |
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