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Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /OPTFREQ A1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -3674.24208463; Eh | ||
 | /OPTFREQ A2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -3674.29639001; Eh | ||
 | /OPTFREQ A3 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -3674.28198236; Eh | ||
 | /OPTFREQ A3P | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -3674.27944959; Eh | ||
 | /OPTFREQ A3PP_ENDO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -4020.19371920; Eh | ||
 | /OPTFREQ A3PP_EXO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -4020.19788909; Eh | ||
 | /OPTFREQ A4P_ENDO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -4020.17690076; Eh | ||
 | /OPTFREQ A4P_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -4020.16821017; Eh | ||
 | /OPTFREQ A4P_EXO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -4020.18862786; Eh | ||
 | /OPTFREQ A4P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -4020.18754483; Eh | ||
 | /OPTFREQ A5 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | - | -1185.18156493; Eh | ||
 | /OPTFREQ A5P_ENDO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -4020.20293504; Eh | ||
 | /OPTFREQ A5P_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -4020.20205663; Eh | ||
 | /OPTFREQ A5P_EXO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -4020.20816382; Eh | ||
 | /OPTFREQ A5P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -4020.20483232; Eh | ||
 | /OPTFREQ B1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -3674.31541676; Eh | ||
 | /OPTFREQ C1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | cc-pVDZ | -3674.28033868; Eh | ||
 | /OPTFREQ PRODUCT_3AA | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | - | -1531.07078434; Eh | ||
 | /OPTFREQ PRODUCT_3AAP | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | - | -1531.07226131; Eh | ||
 | /OPTFREQ PRODUCT_4A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | RB3LYP | - | -1185.18364791; Eh |
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