Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
IM0 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -1207.74237156; Eh | |||
IM1 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -1207.72645697; Eh | |||
IM3 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -978.765751371; Eh | |||
IM2 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -1207.74037676; Eh | |||
IM4 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -3711.05661572; Eh | |||
IM5 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -3711.07011845; Eh | |||
IM6 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -3711.01836762; Eh | |||
IM7 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -1096.62643732; Eh | |||
IM8 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -1096.64456396; Eh | |||
IM9 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -1096.62497790; Eh | |||
IM10 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -1096.63203448; Eh | |||
AcOH | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -228.914750822; Eh | |||
Arene | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -479.045285911; Eh | |||
Catalyst | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -728.618374221; Eh | |||
Olefin | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -496.256615874; Eh | |||
Olefin-Zinc | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -2614.59907993; Eh | |||
Product | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -595.687909087; Eh | |||
Side_Product | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -379.624379165; Eh | |||
TS1 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -1207.71800786; Eh | |||
TS1-IRC | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | - | DEF2SVP | -1207.73765634; Eh | |||
TS2 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -3711.03757680; Eh | |||
TS2-IRC | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | - | DEF2SVP | -3710.82558269; Eh | |||
TS3 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | - | DEF2SVP | -3711.01837866; Eh | |||
TS3-IRC | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | - | DEF2SVP | -3711.01837866; Eh | |||
TS4 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | RB3LYP | DEF2SVP | -1096.60843367; Eh |
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