Interesting idea to use an out of phase track, I've never done that but it's worth a try. But you don't need to buy a special cd, you just swap the wires over on one of the speakers to invert the phase. When the speakers are perfectly out of phase it sounds like there's a gaping hole in the middle of the sound stage.
When you're looking for a good spot for bass response then you can put the speaker in your listening position and use your ears to find a spot with the most natural response, then you put the speaker driver (along with the speaker obviously) in the position where your ear was. This is mostly used for subwoofer positioning but there's no reason why it wouldn't work with a conventional speaker.
For me, toe in is most noticeable in the highest frequencies as they drop off quite sharply off axis. Also avoid having the bass driver/s in a position where it is equidistant from two surfaces (floor & wall, side wall & back wall etc.)