Microsolvation

先複製

#MP2/aug-cc-pVDZ OPT(TS,CalcFC) FREQ

TS of F-(H2O) + CH3F 

-1 1

F,0,1.7945766416,-0.7850686186,0.0160195641 C,0,0.0944192186,-1.1853948563,0.0065383498 H,0,-0.1157607456,-0.6536548289,0.9259753804 H,0,-0.0925006691,-0.7081901376,-0.9472088741 H,0,0.2730875112,-2.2519490524,0.0398018574 F,0,-1.7836720794,-1.6254666675,-0.0039945266 O,0,1.776734364,1.8578961728,-0.0620420218 H,0,1.8511262952,0.8673186283,-0.031947655 H,0,0.8213954635,1.9927513601,-0.0783140742

用GV改成GJF再用

#MP2/aug-cc-pVDZ IRC(RCFC,StepSize=5,MaxPoints= 15)

TS of F-(H2O) + CH3F  IRC

-1 1

F,0,1.7945766416,-0.7850686186,0.0160195641 C,0,0.0944192186,-1.1853948563,0.0065383498 H,0,-0.1157607456,-0.6536548289,0.9259753804 H,0,-0.0925006691,-0.7081901376,-0.9472088741 H,0,0.2730875112,-2.2519490524,0.0398018574 F,0,-1.7836720794,-1.6254666675,-0.0039945266 O,0,1.776734364,1.8578961728,-0.0620420218 H,0,1.8511262952,0.8673186283,-0.031947655 H,0,0.8213954635,1.9927513601,-0.0783140742

Continuum 第二次時 多做一次

#MP2/aug-cc-pVDZ SCRF(PCM,Solvent=Water)