glycine amide 0 0 317605. 0 100 -10. -10. 350. 300. 1 3.80 ! B3LYP/6-311++G(d,p) Valladolid 2 1.50 ! for 323K partition=443334 3 0.0 ! 300K 317206 with 100/200 cm-1 v27/v26 111 3.80 112 1.50 ! B3LYP/6-311++G(d,p) Valladolid 113 0.0 221 3.80 222 1.50 ! B3LYP/6-311++G(d,p) Valladolid 223 0.0 331 3.80 332 1.50 ! B3LYP/6-311++G(d,p) Valladolid 333 0.0 441 3.80 442 1.50 ! B3LYP/6-311++G(d,p) Valladolid 443 0.0 551 3.80 552 1.50 ! B3LYP/6-311++G(d,p) Valladolid 553 0.0