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Assessment of Density Functional Theory Methods for the Computation of Heats of Formation and Ionization Potentials of Systems Containing Third Row Transition Metals

✍ Scribed by Riley, Kevin E.; Merz, Kenneth M.

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Computation of some ionization potential

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 132 KB 👁 2 views

Four ionization potentials of elements from the second row of the Ž periodic table were computed with ab initio HF,

Computation of the heats of formation of

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 699 KB

Assessment of the “6-31+G** + LANL2DZ” M

✍ Yang, Yue; Weaver, Michael N.; Merz, Kenneth M. 📂 Article 📅 2009 🏛 American Chemical Society 🌐 English ⚖ 231 KB

Performance of the Widely Used Minnesota

✍ Shil, Suranjan; Bhattacharya, Debojit; Sarkar, Sonali; Misra, Anirban 📂 Article 📅 2013 🏛 American Chemical Society 🌐 English ⚖ 962 KB

Homoleptic Carbonyls of the Second-Row T

✍ Feng, Xuejun; Gu, Jiande; Xie, Yaoming; King, R. Bruce; Schaefer, Henry F. 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 369 KB

Assessment of Gaussian-2 and density fun

✍ Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan; Pople, John A. 📂 Article 📅 1998 🏛 American Institute of Physics 🌐 English ⚖ 438 KB