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. 2004 Apr 29;101(19):7229–7233. doi: 10.1073/pnas.0401696101

Table 1.

Relative populations x̂i = xi/x3 for RUN1 and RUN3 and different selection criteria (Fig. 1)

Method Criteria x̂1 x̂2 x̂3 x̂4
Quasichemical — 0.03 0.26 1.0 0.0
PW91/RUN1 R ≤ 2.5 — — 1.0 0.14
PW91/RUN1 R ≤ 2.5, θ ≥ 80°, φ ≥ 150° — 0.03 1.0 0.08
rPBE/RUN3 R ≤ 2.5 — — 1.0 1.02
rPBE/RUN3 R ≤ 2.25 — 0.01 1.0 0.60
rPBE/RUN3 R ≤ 2.5, θ ≥ 80° — 0.01 1.0 0.43
rPBE/RUN3 R ≤ 2.5, θ ≥ 80°, φ ≥ 150° — 0.07 1.0 0.36