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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Jun-2019 | /OPTFREQ A4P_EXO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4020.18862786; Eh | ||||
12-Jun-2019 | /OPTFREQ A3PP_EXO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4020.19788909; Eh | ||||
12-Jun-2019 | /OPTFREQ A2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3674.29639001; Eh | ||||
12-Jun-2019 | /OPTFREQ A5 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | - | -1185.18156493; Eh | ||||
12-Jun-2019 | /OPTFREQ A3PP_ENDO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4020.19371920; Eh | ||||
12-Jun-2019 | /OPTFREQ C1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3674.28033868; Eh | ||||
12-Jun-2019 | /OPTFREQ PRODUCT_3AA | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | - | -1531.07078434; Eh | ||||
12-Jun-2019 | /OPTFREQ A4P_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4020.16821017; Eh | ||||
12-Jun-2019 | /OPTFREQ A5P_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4020.20205663; Eh | ||||
12-Jun-2019 | /OPTFREQ A5P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4020.20483232; Eh |
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