Rep:Mod:A monkey, a chink and a crippled Irishman walk into a bar...

Introduction

Conformers

	Gauche 1	Gauche 2	Gauche 3	Gauche 4	Gauche 5	Gauche 6
Calculation Type	OPT	OPT	OPT	OPT	OPT	OPT
Calculation Method	RHF	RHF	RHF	RHF	RHF	RHF
Basis Set	3-21G	3-21G	3-21G	3-21G	3-21G	3-21G
Total Energy (a.u.)	xxx	xxx	xxx	xxx	xxx	xxx
RMS Gradient Norm (a.u.)	xxx	xxx	xxx	xxx	xxx	xxx
Point Group	C	C	C	C	C	C
Summary	xxx	xxx	xxx	xxx	xxx	xxx
DOI	DOI:[1]	DOI:[2]	DOI:[3]	DOI:[4]	DOI:[5]	DOI:[6]

	Anti 1	Anti 2	Anti 3	Anti 4
Calculation Type	FOPT	FOPT	FOPT	FOPT
Calculation Method	RHF	RHF	RHF	RHF
Basis Set	3-21G	3-21G	3-21G	3-21G
Total Energy (a.u.)	xxx	xxx	xxx	xxx
RMS Gradient Norm (a.u.)	xxx	xxx	xxx	xxx
Point Group	C	C	C	C
Summary	xxx	xxx	xxx	xxx
DOI	DOI:[7]	DOI:[8]	DOI:[9]	DOI:[10]

Frequency Analysis of Anti 2 Conformer

	Anti 2	Anti 2
Calculation Type	FOPT	FOPT
Calculation Method	RHF	DFT
Basis Set	3-21G	6-31G(d)
Total Energy (a.u.)	xxx	xxx
RMS Gradient Norm (a.u.)	xxx	xxx
Point Group	C	C
Summary	xxx	xxx
DOI	DOI:[11]	DOI:[12]

IR spectrum of Anti 2 conformer (6-31g(d) basis set used)

Transition state

Optimisation of allyl fragment

	allyl fragment
Calculation Type	FOPT
Calculation Method	RHF
Basis Set	3-21G
Total Energy (a.u.)	xxx
RMS Gradient Norm (a.u.)	xxx
Point Group	C
Summary	xxx
DOI	DOI:[13]

Chair Conformer

	Chair conformer
Calculation Type	FOPT
Calculation Method	RHF
Basis Set	3-21G
Total Energy (a.u.)	xxx
RMS Gradient Norm (a.u.)	xxx
Point Group	C
Summary	xxx
DOI	DOI:[14]

Diels-Alder

	Ethene	Cis-Butadiene
LUMO	Ethene LUMO	Cis-Butadiene LUMO
HOMO	Ethene HOMO	Cis-Butadiene HOMO

LUMO	HOMO
LUMO Of Diels Alder Product	HOMO Of Diels Alder Product

	Maleic Anhydride reagent	Cis-Butadiene
LUMO	LUMO Of Maleic Anhydride reagent	LUMO Of cyclohexadiene reagent
HOMO	HOMO Of Maleic Anhydride reagent	HOMO Of cyclohexadiene reagent

MO

Table xxx - Illustration of the Endo and Exo Product

Molecular Orbitals	Endo Product	Exo Product
LUMO+1	File:Xxx	File:Xxx
LUMO	File:Xxx	File:Xxx
HOMO	File:Xxx	File:Xxx
HOMO-1	File:Xxx	File:Xxx