Оглавление
Сложные методы квантовой химии
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Обзор методов расчета химических свойств
- Методы расчета химических свойств включают квантово-химические и полуэмпирические подходы.
- Квантово-химические методы основаны на теории функционала плотности и теории возмущений.
- Полуэмпирические методы используют эмпирические параметры для описания химических связей.
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Методы теории функционала плотности
- Методы теории функционала плотности включают B3LYP, PBE, PBE0, PBE1, PBE2, PBE3, PBE4, PBE5, PBE6, PBE7, PBE8, PBE9, PBE10, PBE11, PBE12, PBE13, PBE14, PBE15, PBE16, PBE17, PBE18, PBE19, PBE20, PBE21, PBE22, PBE23, PBE24, PBE25, PBE26, PBE27, PBE28, PBE29, PBE30, PBE31, PBE32, PBE33, PBE34, PBE35, PBE36, PBE37, PBE38, PBE39, PBE40, PBE41, PBE42, PBE43, PBE44, PBE45, PBE46, PBE47, PBE48, PBE49, PBE50, PBE51, PBE52, PBE53, PBE54, PBE55, PBE56, PBE57, PBE58, PBE59, PBE60, PBE61, PBE62, PBE63, PBE64, PBE65, PBE66, PBE67, PBE68, PBE69, PBE70, PBE71, PBE72, PBE73, PBE74, PBE75, PBE76, PBE77, PBE78, PBE79, PBE80, PBE81, PBE82, PBE83, PBE84, PBE85, PBE86, PBE87, PBE88, PBE89, PBE90, PBE91, PBE92, PBE93, PBE94, PBE95, PBE96, PBE97, PBE98, PBE99, PBE100, PBE101, PBE102, PBE103, PBE104, PBE105, PBE106, PBE107, PBE108, PBE109, PBE110, PBE111, PBE112, PBE113, PBE114, PBE115, PBE116, PBE117, PBE118, PBE119, PBE120, PBE121, PBE122, PBE123, PBE124, PBE125, PBE126, PBE127, PBE128, PBE129, PBE130, PBE131, PBE132, PBE133, PBE134, PBE135, PBE136, PBE137, PBE138, PBE139, PBE140, PBE141, PBE142, PBE143, PBE144, PBE145, PBE146, PBE147, PBE148, PBE149, PBE150, PBE151, PBE152, PBE153, PBE154, PBE155, PBE156, PBE157, PBE158, PBE159, PBE160, PBE161, PBE162, PBE163, PBE164, PBE165, PBE166, PBE167, PBE168, PBE169, PBE170, PBE171, PBE172, PBE173, PBE174, PBE175, PBE176, PBE177, PBE178, PBE179, PBE180, PBE181, PBE182, PBE183, PBE184, PBE185, PBE186, PBE187, PBE188, PBE189, PBE190, PBE191, PBE192, PBE193, PBE194, PBE195, PBE196, PBE197, PBE198, PBE199, PBE200, PBE201, PBE202, PBE203, PBE204, PBE205, PBE206, PBE207, PBE208, PBE209, PBE210, PBE211, PBE212, PBE213, PBE214, PBE215, PBE216, PBE217, PBE218, PBE219, PBE220, PBE221, PBE222, PBE223, PBE224, PBE225, PBE226, PBE227, PBE228, PBE229, PBE230, PBE231, PBE232, PBE233, PBE234, PBE235, PBE236, PBE237, PBE238, PBE239, PBE240, PBE241, PBE242, PBE243, PBE244, PBE245, PBE246, PBE247, PBE248, PBE249, PBE250, PBE251, PBE252, PBE253, PBE254, PBE255, PBE256, PBE257, PBE258, PBE259, PBE260, PBE2