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ÎÒÊÇÐÂÊÖ£¬ºÃ¶à²»¶®¡£¡£¡£Óöµ½µÄÎÊÌâÊÇÏà±È½ÏÁ½¸ö·Ö×ÓʽһÑù£¬½á¹¹²»Ò»ÑùµÄAºÍB¡£¡£¡£²»ÖªµÀÓÃÄĸöÄÜÁ¿£¬Èç¹ûÓÃthermal EnergiesµÄ»°B±ÈA´ó£¬Èç¹ûÓÃthermal Free EnergiesµÄ»°A±ÈB´ó¡£¡£¡£ÎÒÓõķ½·¨¹Ø¼ü´ÊÊÇ# b3lyp/6-31g opt freq ¡£¡£¡£¡£²»ÖªµÀÊÇ·½·¨µÄÎÊÌ⻹ÊÇ£¿ ºÃ¾À½á£¬Çó¸ßÊÖ A Zero-point correction= 0.175798 (Hartree/Particle) Thermal correction to Energy= 0.184572 Thermal correction to Enthalpy= 0.185516 Thermal correction to Gibbs Free Energy= 0.141847 Sum of electronic and zero-point Energies= -235.955677 Sum of electronic and thermal Energies= -235.946903 Sum of electronic and thermal Enthalpies= -235.945958 Sum of electronic and thermal Free Energies= -235.989628 B Zero-point correction= 0.176733 (Hartree/Particle) Thermal correction to Energy= 0.185333 Thermal correction to Enthalpy= 0.186277 Thermal correction to Gibbs Free Energy= 0.144550 Sum of electronic and zero-point Energies= -235.956587 Sum of electronic and thermal Energies= -235.947988 Sum of electronic and thermal Enthalpies= -235.947043 Sum of electronic and thermal Free Energies= -235.988770 |
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